1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea

C22H27N9O2 — CID 118591686

IUPAC1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ncc(-c2ccc(CNCCCN=C(N)N)nc2)c(=O)[nH]1
InChIInChI=1S/C22H27N9O2/c1-14-5-2-3-6-18(14)29-22(33)31-21-28-13-17(19(32)30-21)15-7-8-16(27-11-15)12-25-9-4-10-26-20(23)24/h2-3,5-8,11,13,25H,4,9-10,12H2,1H3,(H4,23,24,26)(H3,28,29,30,31,32,33)
InChIKeyZYBNAUZGOIGWSZ-UHFFFAOYSA-N
MW449.52 g/mol
LogP1.54
Rot. Bonds9

About 1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea

1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea (PubChem CID 118591686) has the molecular formula C22H27N9O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
PubChem CID118591686
Molecular FormulaC22H27N9O2
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC Name1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ncc(-c2ccc(CNCCCN=C(N)N)nc2)c(=O)[nH]1
InChIInChI=1S/C22H27N9O2/c1-14-5-2-3-6-18(14)29-22(33)31-21-28-13-17(19(32)30-21)15-7-8-16(27-11-15)12-25-9-4-10-26-20(23)24/h2-3,5-8,11,13,25H,4,9-10,12H2,1H3,(H4,23,24,26)(H3,28,29,30,31,32,33)
InChIKeyZYBNAUZGOIGWSZ-UHFFFAOYSA-N
XLogP1.54
TPSA176.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea
CID 118591572
1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
CID 118591502
1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
CID 53378658
1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
CID 118591484
1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[1-[(2,4,5-trifluorophenyl)methyl]azetidin-3-yl]urea
CID 66582229
4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid
CID 66581679
1-[2-(3-aminopropoxy)-4-chlorophenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
CID 158018518
1-[2-(3-aminopropoxy)-5-propan-2-ylphenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
CID 161182988
1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
CID 161346303
1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea
CID 118591706
1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea
CID 118591468
1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 66581674

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea (CID 118591686) is 1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1ncc(-c2ccc(CNCCCN=C(N)N)nc2)c(=O)[nH]1.
What is the InChIKey of 1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea?
The InChIKey is ZYBNAUZGOIGWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O2/c1-14-5-2-3-6-18(14)29-22(33)31-21-28-13-17(19(32)30-21)15-7-8-16(27-11-15)12-25-9-4-10-26-20(23)24/h2-3,5-8,11,13,25H,4,9-10,12H2,1H3,(H4,23,24,26)(H3,28,29,30,31,32,33).
What are the key properties of 1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea?
1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea has a molecular weight of 449.52 g/mol, XLogP of 1.54, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 118591686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).