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

C16H28Cl2N8O2 — CID 90664534

IUPAC(3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;dihydrochloride
SMILESCN(C(=O)C[C@@H](N)CCCCN)C1CN=C(Nc2ncccn2)NC1=O.Cl.Cl
InChIInChI=1S/C16H26N8O2.2ClH/c1-24(13(25)9-11(18)5-2-3-6-17)12-10-21-16(22-14(12)26)23-15-19-7-4-8-20-15;;/h4,7-8,11-12H,2-3,5-6,9-10,17-18H2,1H3,(H2,19,20,21,22,23,26);2*1H/t11-,12?;;/m0../s1
InChIKeyYRLFQXOPWSPGLI-VWTXCZJDSA-N
MW435.36 g/mol
LogP-0.11
Rot. Bonds8

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

(3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;dihydrochloride (PubChem CID 90664534) has the molecular formula C16H28Cl2N8O2 and a molecular weight of 435.36 g/mol. Its IUPAC name is (3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;dihydrochloride.

Molecular Properties

Compound Name(3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;dihydrochloride
PubChem CID90664534
Molecular FormulaC16H28Cl2N8O2
Molecular Weight435.36 g/mol
Exact Mass434.17
IUPAC Name(3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;dihydrochloride
SMILESCN(C(=O)C[C@@H](N)CCCCN)C1CN=C(Nc2ncccn2)NC1=O.Cl.Cl
InChIInChI=1S/C16H26N8O2.2ClH/c1-24(13(25)9-11(18)5-2-3-6-17)12-10-21-16(22-14(12)26)23-15-19-7-4-8-20-15;;/h4,7-8,11-12H,2-3,5-6,9-10,17-18H2,1H3,(H2,19,20,21,22,23,26);2*1H/t11-,12?;;/m0../s1
InChIKeyYRLFQXOPWSPGLI-VWTXCZJDSA-N
XLogP-0.11
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 5-0.11
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-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;dihydrochloride?
The IUPAC name of (3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;dihydrochloride (CID 90664534) is (3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;dihydrochloride.
What is the SMILES notation for (3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;dihydrochloride?
The canonical SMILES for (3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;dihydrochloride is CN(C(=O)C[C@@H](N)CCCCN)C1CN=C(Nc2ncccn2)NC1=O.Cl.Cl.
What is the InChIKey of (3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;dihydrochloride?
The InChIKey is YRLFQXOPWSPGLI-VWTXCZJDSA-N. The full InChI is InChI=1S/C16H26N8O2.2ClH/c1-24(13(25)9-11(18)5-2-3-6-17)12-10-21-16(22-14(12)26)23-15-19-7-4-8-20-15;;/h4,7-8,11-12H,2-3,5-6,9-10,17-18H2,1H3,(H2,19,20,21,22,23,26);2*1H/t11-,12?;;/m0../s1.
What are the key properties of (3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;dihydrochloride?
(3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;dihydrochloride has a molecular weight of 435.36 g/mol, XLogP of -0.11, 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-(pyrimidin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;dihydrochloride is sourced from PubChem (CID 90664534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).