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

C16H28BrN7O2S — CID 45261043

IUPAC(3S)-3,7-diamino-N-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide
SMILESBr.Cc1csc(NC2=NCC(N(C)C(=O)C[C@@H](N)CCCCN)C(=O)N2)n1
InChIInChI=1S/C16H27N7O2S.BrH/c1-10-9-26-16(20-10)22-15-19-8-12(14(25)21-15)23(2)13(24)7-11(18)5-3-4-6-17;/h9,11-12H,3-8,17-18H2,1-2H3,(H2,19,20,21,22,25);1H/t11-,12?;/m0./s1
InChIKeyGFTNLDPQURAFCE-YLIVSKOQSA-N
MW462.42 g/mol
LogP0.60
Rot. Bonds8

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

(3S)-3,7-diamino-N-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide (PubChem CID 45261043) has the molecular formula C16H28BrN7O2S and a molecular weight of 462.42 g/mol. Its IUPAC name is (3S)-3,7-diamino-N-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide.

Molecular Properties

Compound Name(3S)-3,7-diamino-N-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide
PubChem CID45261043
Molecular FormulaC16H28BrN7O2S
Molecular Weight462.42 g/mol
Exact Mass461.12
IUPAC Name(3S)-3,7-diamino-N-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide
SMILESBr.Cc1csc(NC2=NCC(N(C)C(=O)C[C@@H](N)CCCCN)C(=O)N2)n1
InChIInChI=1S/C16H27N7O2S.BrH/c1-10-9-26-16(20-10)22-15-19-8-12(14(25)21-15)23(2)13(24)7-11(18)5-3-4-6-17;/h9,11-12H,3-8,17-18H2,1-2H3,(H2,19,20,21,22,25);1H/t11-,12?;/m0./s1
InChIKeyGFTNLDPQURAFCE-YLIVSKOQSA-N
XLogP0.60
TPSA138.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 50.60
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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Related Compounds

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CID 482919
(4R,8R)-8-(dimethylamino)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoazonane-4-carboxamide
CID 75411853
7-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]azepane-2-carboxamide
CID 122149386
(4R,8R)-8-(cyclopropylmethylamino)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoazonane-4-carboxamide
CID 75411855
2-acetamido-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 47187069
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CID 94029902
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CID 124751903
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Frequently Asked Questions

What is the IUPAC name of (3S)-3,7-diamino-N-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide?
The IUPAC name of (3S)-3,7-diamino-N-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide (CID 45261043) is (3S)-3,7-diamino-N-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide.
What is the SMILES notation for (3S)-3,7-diamino-N-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide?
The canonical SMILES for (3S)-3,7-diamino-N-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide is Br.Cc1csc(NC2=NCC(N(C)C(=O)C[C@@H](N)CCCCN)C(=O)N2)n1.
What is the InChIKey of (3S)-3,7-diamino-N-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide?
The InChIKey is GFTNLDPQURAFCE-YLIVSKOQSA-N. The full InChI is InChI=1S/C16H27N7O2S.BrH/c1-10-9-26-16(20-10)22-15-19-8-12(14(25)21-15)23(2)13(24)7-11(18)5-3-4-6-17;/h9,11-12H,3-8,17-18H2,1-2H3,(H2,19,20,21,22,25);1H/t11-,12?;/m0./s1.
What are the key properties of (3S)-3,7-diamino-N-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide?
(3S)-3,7-diamino-N-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide has a molecular weight of 462.42 g/mol, XLogP of 0.60, 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-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide is sourced from PubChem (CID 45261043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).