4-methanimidoyl-5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine;N-[(3-methylsulfanylphenyl)methyl]hydroxylamine;molecular hydrogen;dihydrate

C20H32N6O3S — CID 145099836

IUPAC4-methanimidoyl-5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine;N-[(3-methylsulfanylphenyl)methyl]hydroxylamine;molecular hydrogen;dihydrate
SMILESCSc1cccc(CNO)c1.O.O.[H]/N=C/c1cc(N)ncc1Nc1ccnc(C)c1.[H][H].[H][H]
InChIInChI=1S/C12H13N5.C8H11NOS.2H2O.2H2/c1-8-4-10(2-3-15-8)17-11-7-16-12(14)5-9(11)6-13;1-11-8-4-2-3-7(5-8)6-9-10;;;;/h2-7,13H,1H3,(H2,14,16)(H,15,17);2-5,9-10H,6H2,1H3;2*1H2;2*1H/b13-6+;;;;;
InChIKeyHZYDUUDQRHIVPS-RAEVELOASA-N
MW436.58 g/mol
LogP2.84
Rot. Bonds6

About 4-methanimidoyl-5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine;N-[(3-methylsulfanylphenyl)methyl]hydroxylamine;molecular hydrogen;dihydrate

4-methanimidoyl-5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine;N-[(3-methylsulfanylphenyl)methyl]hydroxylamine;molecular hydrogen;dihydrate (PubChem CID 145099836) has the molecular formula C20H32N6O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 4-methanimidoyl-5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine;N-[(3-methylsulfanylphenyl)methyl]hydroxylamine;molecular hydrogen;dihydrate.

Molecular Properties

Compound Name4-methanimidoyl-5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine;N-[(3-methylsulfanylphenyl)methyl]hydroxylamine;molecular hydrogen;dihydrate
PubChem CID145099836
Molecular FormulaC20H32N6O3S
Molecular Weight436.58 g/mol
Exact Mass436.23
IUPAC Name4-methanimidoyl-5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine;N-[(3-methylsulfanylphenyl)methyl]hydroxylamine;molecular hydrogen;dihydrate
SMILESCSc1cccc(CNO)c1.O.O.[H]/N=C/c1cc(N)ncc1Nc1ccnc(C)c1.[H][H].[H][H]
InChIInChI=1S/C12H13N5.C8H11NOS.2H2O.2H2/c1-8-4-10(2-3-15-8)17-11-7-16-12(14)5-9(11)6-13;1-11-8-4-2-3-7(5-8)6-9-10;;;;/h2-7,13H,1H3,(H2,14,16)(H,15,17);2-5,9-10H,6H2,1H3;2*1H2;2*1H/b13-6+;;;;;
InChIKeyHZYDUUDQRHIVPS-RAEVELOASA-N
XLogP2.84
TPSA182.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen
CID 145099904
1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen
CID 145106253
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea
CID 145099850
1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea
CID 146229623
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea
CID 145099939
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 145099861
[(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium
CID 145100005
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea
CID 146229660
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea
CID 145106189
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea
CID 145106100
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea
CID 145099937
5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine
CID 157043905

Frequently Asked Questions

What is the IUPAC name of 4-methanimidoyl-5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine;N-[(3-methylsulfanylphenyl)methyl]hydroxylamine;molecular hydrogen;dihydrate?
The IUPAC name of 4-methanimidoyl-5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine;N-[(3-methylsulfanylphenyl)methyl]hydroxylamine;molecular hydrogen;dihydrate (CID 145099836) is 4-methanimidoyl-5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine;N-[(3-methylsulfanylphenyl)methyl]hydroxylamine;molecular hydrogen;dihydrate.
What is the SMILES notation for 4-methanimidoyl-5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine;N-[(3-methylsulfanylphenyl)methyl]hydroxylamine;molecular hydrogen;dihydrate?
The canonical SMILES for 4-methanimidoyl-5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine;N-[(3-methylsulfanylphenyl)methyl]hydroxylamine;molecular hydrogen;dihydrate is CSc1cccc(CNO)c1.O.O.[H]/N=C/c1cc(N)ncc1Nc1ccnc(C)c1.[H][H].[H][H].
What is the InChIKey of 4-methanimidoyl-5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine;N-[(3-methylsulfanylphenyl)methyl]hydroxylamine;molecular hydrogen;dihydrate?
The InChIKey is HZYDUUDQRHIVPS-RAEVELOASA-N. The full InChI is InChI=1S/C12H13N5.C8H11NOS.2H2O.2H2/c1-8-4-10(2-3-15-8)17-11-7-16-12(14)5-9(11)6-13;1-11-8-4-2-3-7(5-8)6-9-10;;;;/h2-7,13H,1H3,(H2,14,16)(H,15,17);2-5,9-10H,6H2,1H3;2*1H2;2*1H/b13-6+;;;;;.
What are the key properties of 4-methanimidoyl-5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine;N-[(3-methylsulfanylphenyl)methyl]hydroxylamine;molecular hydrogen;dihydrate?
4-methanimidoyl-5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine;N-[(3-methylsulfanylphenyl)methyl]hydroxylamine;molecular hydrogen;dihydrate has a molecular weight of 436.58 g/mol, XLogP of 2.84, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methanimidoyl-5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine;N-[(3-methylsulfanylphenyl)methyl]hydroxylamine;molecular hydrogen;dihydrate is sourced from PubChem (CID 145099836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).