(3S)-3-amino-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide;hydrobromide

C16H27BrN10O2 — CID 45264709

IUPAC(3S)-3-amino-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide;hydrobromide
SMILESBr.CN(C(=O)C[C@@H](N)CCCN=C(N)N)C1CN=C(Nc2ncccn2)NC1=O
InChIInChI=1S/C16H26N10O2.BrH/c1-26(12(27)8-10(17)4-2-5-20-14(18)19)11-9-23-16(24-13(11)28)25-15-21-6-3-7-22-15;/h3,6-7,10-11H,2,4-5,8-9,17H2,1H3,(H4,18,19,20)(H2,21,22,23,24,25,28);1H/t10-,11?;/m0./s1
InChIKeyKMRUWNLLHRZWMF-JMFXEUCVSA-N
MW471.36 g/mol
LogP-1.45
Rot. Bonds8

About (3S)-3-amino-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide;hydrobromide

(3S)-3-amino-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide;hydrobromide (PubChem CID 45264709) has the molecular formula C16H27BrN10O2 and a molecular weight of 471.36 g/mol. Its IUPAC name is (3S)-3-amino-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide;hydrobromide.

Molecular Properties

Compound Name(3S)-3-amino-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide;hydrobromide
PubChem CID45264709
Molecular FormulaC16H27BrN10O2
Molecular Weight471.36 g/mol
Exact Mass470.15
IUPAC Name(3S)-3-amino-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide;hydrobromide
SMILESBr.CN(C(=O)C[C@@H](N)CCCN=C(N)N)C1CN=C(Nc2ncccn2)NC1=O
InChIInChI=1S/C16H26N10O2.BrH/c1-26(12(27)8-10(17)4-2-5-20-14(18)19)11-9-23-16(24-13(11)28)25-15-21-6-3-7-22-15;/h3,6-7,10-11H,2,4-5,8-9,17H2,1H3,(H4,18,19,20)(H2,21,22,23,24,25,28);1H/t10-,11?;/m0./s1
InChIKeyKMRUWNLLHRZWMF-JMFXEUCVSA-N
XLogP-1.45
TPSA190.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 5-1.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide;hydrobromide?
The IUPAC name of (3S)-3-amino-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide;hydrobromide (CID 45264709) is (3S)-3-amino-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide;hydrobromide.
What is the SMILES notation for (3S)-3-amino-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide;hydrobromide?
The canonical SMILES for (3S)-3-amino-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide;hydrobromide is Br.CN(C(=O)C[C@@H](N)CCCN=C(N)N)C1CN=C(Nc2ncccn2)NC1=O.
What is the InChIKey of (3S)-3-amino-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide;hydrobromide?
The InChIKey is KMRUWNLLHRZWMF-JMFXEUCVSA-N. The full InChI is InChI=1S/C16H26N10O2.BrH/c1-26(12(27)8-10(17)4-2-5-20-14(18)19)11-9-23-16(24-13(11)28)25-15-21-6-3-7-22-15;/h3,6-7,10-11H,2,4-5,8-9,17H2,1H3,(H4,18,19,20)(H2,21,22,23,24,25,28);1H/t10-,11?;/m0./s1.
What are the key properties of (3S)-3-amino-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide;hydrobromide?
(3S)-3-amino-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide;hydrobromide has a molecular weight of 471.36 g/mol, XLogP of -1.45, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide;hydrobromide is sourced from PubChem (CID 45264709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).