(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride

C13H27Cl2N9O3 — CID 45264621

IUPAC(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride
SMILESCN(C(=O)C[C@@H](N)CCCN=C(N)N)C1CN=C(NC(N)=O)NC1=O.Cl.Cl
InChIInChI=1S/C13H25N9O3.2ClH/c1-22(8-6-19-13(20-10(8)24)21-12(17)25)9(23)5-7(14)3-2-4-18-11(15)16;;/h7-8H,2-6,14H2,1H3,(H4,15,16,18)(H4,17,19,20,21,24,25);2*1H/t7-,8?;;/m0../s1
InChIKeyNJSFCNNTPMLHMJ-LYJMGTGMSA-N
MW428.33 g/mol
LogP-2.42
Rot. Bonds7

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

(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride (PubChem CID 45264621) has the molecular formula C13H27Cl2N9O3 and a molecular weight of 428.33 g/mol. Its IUPAC name is (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride
PubChem CID45264621
Molecular FormulaC13H27Cl2N9O3
Molecular Weight428.33 g/mol
Exact Mass427.16
IUPAC Name(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride
SMILESCN(C(=O)C[C@@H](N)CCCN=C(N)N)C1CN=C(NC(N)=O)NC1=O.Cl.Cl
InChIInChI=1S/C13H25N9O3.2ClH/c1-22(8-6-19-13(20-10(8)24)21-12(17)25)9(23)5-7(14)3-2-4-18-11(15)16;;/h7-8H,2-6,14H2,1H3,(H4,15,16,18)(H4,17,19,20,21,24,25);2*1H/t7-,8?;;/m0../s1
InChIKeyNJSFCNNTPMLHMJ-LYJMGTGMSA-N
XLogP-2.42
TPSA207.31 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 5-2.42
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'}

Analyze (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride?
The IUPAC name of (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride (CID 45264621) is (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride.
What is the SMILES notation for (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride?
The canonical SMILES for (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride is CN(C(=O)C[C@@H](N)CCCN=C(N)N)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]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride?
The InChIKey is NJSFCNNTPMLHMJ-LYJMGTGMSA-N. The full InChI is InChI=1S/C13H25N9O3.2ClH/c1-22(8-6-19-13(20-10(8)24)21-12(17)25)9(23)5-7(14)3-2-4-18-11(15)16;;/h7-8H,2-6,14H2,1H3,(H4,15,16,18)(H4,17,19,20,21,24,25);2*1H/t7-,8?;;/m0../s1.
What are the key properties of (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride?
(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride has a molecular weight of 428.33 g/mol, XLogP of -2.42, 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]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride is sourced from PubChem (CID 45264621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).