(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[methyl-(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride

C15H31Cl2N9O3 — CID 45262096

IUPAC(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[methyl-(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride
SMILESC/N=C(\N)N(C)CCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O.Cl.Cl
InChIInChI=1S/C15H29N9O3.2ClH/c1-19-13(17)23(2)6-4-5-9(16)7-11(25)24(3)10-8-20-15(21-12(10)26)22-14(18)27;;/h9-10H,4-8,16H2,1-3H3,(H2,17,19)(H4,18,20,21,22,26,27);2*1H/t9-,10?;;/m0../s1
InChIKeyRHOOUFMHPBUPEK-NSBDLEMJSA-N
MW456.38 g/mol
LogP-1.82
Rot. Bonds7

About (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[methyl-(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride

(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[methyl-(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride (PubChem CID 45262096) has the molecular formula C15H31Cl2N9O3 and a molecular weight of 456.38 g/mol. Its IUPAC name is (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[methyl-(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[methyl-(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride
PubChem CID45262096
Molecular FormulaC15H31Cl2N9O3
Molecular Weight456.38 g/mol
Exact Mass455.19
IUPAC Name(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[methyl-(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride
SMILESC/N=C(\N)N(C)CCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O.Cl.Cl
InChIInChI=1S/C15H29N9O3.2ClH/c1-19-13(17)23(2)6-4-5-9(16)7-11(25)24(3)10-8-20-15(21-12(10)26)22-14(18)27;;/h9-10H,4-8,16H2,1-3H3,(H2,17,19)(H4,18,20,21,22,26,27);2*1H/t9-,10?;;/m0../s1
InChIKeyRHOOUFMHPBUPEK-NSBDLEMJSA-N
XLogP-1.82
TPSA184.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 5-1.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[methyl-(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride?
The IUPAC name of (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[methyl-(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride (CID 45262096) is (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[methyl-(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride.
What is the SMILES notation for (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[methyl-(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride?
The canonical SMILES for (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[methyl-(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride is C/N=C(\N)N(C)CCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O.Cl.Cl.
What is the InChIKey of (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[methyl-(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride?
The InChIKey is RHOOUFMHPBUPEK-NSBDLEMJSA-N. The full InChI is InChI=1S/C15H29N9O3.2ClH/c1-19-13(17)23(2)6-4-5-9(16)7-11(25)24(3)10-8-20-15(21-12(10)26)22-14(18)27;;/h9-10H,4-8,16H2,1-3H3,(H2,17,19)(H4,18,20,21,22,26,27);2*1H/t9-,10?;;/m0../s1.
What are the key properties of (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[methyl-(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride?
(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[methyl-(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride has a molecular weight of 456.38 g/mol, XLogP of -1.82, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[methyl-(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride is sourced from PubChem (CID 45262096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).