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

C14H29Cl2N9O3 — CID 45260842

IUPAC(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride
SMILESC/N=C(\N)NCCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O.Cl.Cl
InChIInChI=1S/C14H27N9O3.2ClH/c1-18-12(16)19-5-3-4-8(15)6-10(24)23(2)9-7-20-14(21-11(9)25)22-13(17)26;;/h8-9H,3-7,15H2,1-2H3,(H3,16,18,19)(H4,17,20,21,22,25,26);2*1H/t8-,9?;;/m0../s1
InChIKeyMWALZTDFTOJOOU-NWWUXDCXSA-N
MW442.35 g/mol
LogP-2.16
Rot. Bonds7

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

(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride (PubChem CID 45260842) has the molecular formula C14H29Cl2N9O3 and a molecular weight of 442.35 g/mol. Its IUPAC name is (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(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-[(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride
PubChem CID45260842
Molecular FormulaC14H29Cl2N9O3
Molecular Weight442.35 g/mol
Exact Mass441.18
IUPAC Name(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride
SMILESC/N=C(\N)NCCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O.Cl.Cl
InChIInChI=1S/C14H27N9O3.2ClH/c1-18-12(16)19-5-3-4-8(15)6-10(24)23(2)9-7-20-14(21-11(9)25)22-13(17)26;;/h8-9H,3-7,15H2,1-2H3,(H3,16,18,19)(H4,17,20,21,22,25,26);2*1H/t8-,9?;;/m0../s1
InChIKeyMWALZTDFTOJOOU-NWWUXDCXSA-N
XLogP-2.16
TPSA193.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 5-2.16
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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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-[(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-[(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride (CID 45260842) is (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(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-[(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-[(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride is C/N=C(\N)NCCC[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-[(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride?
The InChIKey is MWALZTDFTOJOOU-NWWUXDCXSA-N. The full InChI is InChI=1S/C14H27N9O3.2ClH/c1-18-12(16)19-5-3-4-8(15)6-10(24)23(2)9-7-20-14(21-11(9)25)22-13(17)26;;/h8-9H,3-7,15H2,1-2H3,(H3,16,18,19)(H4,17,20,21,22,25,26);2*1H/t8-,9?;;/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-[(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride?
(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride has a molecular weight of 442.35 g/mol, XLogP of -2.16, 7 rotatable bonds, 6 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-[(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride is sourced from PubChem (CID 45260842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).