(3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrazin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide

C16H27BrN8O2 — CID 45261027

IUPAC(3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrazin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide
SMILESBr.CN(C(=O)C[C@@H](N)CCCCN)C1CN=C(Nc2cnccn2)NC1=O
InChIInChI=1S/C16H26N8O2.BrH/c1-24(14(25)8-11(18)4-2-3-5-17)12-9-21-16(23-15(12)26)22-13-10-19-6-7-20-13;/h6-7,10-12H,2-5,8-9,17-18H2,1H3,(H2,20,21,22,23,26);1H/t11-,12?;/m0./s1
InChIKeyXTYPLFFXHUFJFP-YLIVSKOQSA-N
MW443.35 g/mol
LogP-0.37
Rot. Bonds8

About (3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrazin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide

(3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrazin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide (PubChem CID 45261027) has the molecular formula C16H27BrN8O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is (3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrazin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide.

Molecular Properties

Compound Name(3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrazin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide
PubChem CID45261027
Molecular FormulaC16H27BrN8O2
Molecular Weight443.35 g/mol
Exact Mass442.14
IUPAC Name(3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrazin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide
SMILESBr.CN(C(=O)C[C@@H](N)CCCCN)C1CN=C(Nc2cnccn2)NC1=O
InChIInChI=1S/C16H26N8O2.BrH/c1-24(14(25)8-11(18)4-2-3-5-17)12-9-21-16(23-15(12)26)22-13-10-19-6-7-20-13;/h6-7,10-12H,2-5,8-9,17-18H2,1H3,(H2,20,21,22,23,26);1H/t11-,12?;/m0./s1
InChIKeyXTYPLFFXHUFJFP-YLIVSKOQSA-N
XLogP-0.37
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrazin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide?
The IUPAC name of (3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrazin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide (CID 45261027) is (3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrazin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide.
What is the SMILES notation for (3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrazin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide?
The canonical SMILES for (3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrazin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide is Br.CN(C(=O)C[C@@H](N)CCCCN)C1CN=C(Nc2cnccn2)NC1=O.
What is the InChIKey of (3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrazin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide?
The InChIKey is XTYPLFFXHUFJFP-YLIVSKOQSA-N. The full InChI is InChI=1S/C16H26N8O2.BrH/c1-24(14(25)8-11(18)4-2-3-5-17)12-9-21-16(23-15(12)26)22-13-10-19-6-7-20-13;/h6-7,10-12H,2-5,8-9,17-18H2,1H3,(H2,20,21,22,23,26);1H/t11-,12?;/m0./s1.
What are the key properties of (3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrazin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide?
(3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrazin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide has a molecular weight of 443.35 g/mol, XLogP of -0.37, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrazin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide is sourced from PubChem (CID 45261027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).