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

C13H27Cl2N7O3 — CID 21356533

IUPAC(3S)-3,7-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride
SMILESCN(C(=O)C[C@@H](N)CCCCN)C1CN=C(NC(N)=O)NC1=O.Cl.Cl
InChIInChI=1S/C13H25N7O3.2ClH/c1-20(10(21)6-8(15)4-2-3-5-14)9-7-17-13(18-11(9)22)19-12(16)23;;/h8-9H,2-7,14-15H2,1H3,(H4,16,17,18,19,22,23);2*1H/t8-,9?;;/m0../s1
InChIKeyRMSLRBNQUHSRMX-NWWUXDCXSA-N
MW400.31 g/mol
LogP-1.34
Rot. Bonds7

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

(3S)-3,7-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride (PubChem CID 21356533) has the molecular formula C13H27Cl2N7O3 and a molecular weight of 400.31 g/mol. Its IUPAC name is (3S)-3,7-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride.

Molecular Properties

Compound Name(3S)-3,7-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride
PubChem CID21356533
Molecular FormulaC13H27Cl2N7O3
Molecular Weight400.31 g/mol
Exact Mass399.16
IUPAC Name(3S)-3,7-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride
SMILESCN(C(=O)C[C@@H](N)CCCCN)C1CN=C(NC(N)=O)NC1=O.Cl.Cl
InChIInChI=1S/C13H25N7O3.2ClH/c1-20(10(21)6-8(15)4-2-3-5-14)9-7-17-13(18-11(9)22)19-12(16)23;;/h8-9H,2-7,14-15H2,1H3,(H4,16,17,18,19,22,23);2*1H/t8-,9?;;/m0../s1
InChIKeyRMSLRBNQUHSRMX-NWWUXDCXSA-N
XLogP-1.34
TPSA168.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride?
The IUPAC name of (3S)-3,7-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride (CID 21356533) is (3S)-3,7-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride.
What is the SMILES notation for (3S)-3,7-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride?
The canonical SMILES for (3S)-3,7-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride is CN(C(=O)C[C@@H](N)CCCCN)C1CN=C(NC(N)=O)NC1=O.Cl.Cl.
What is the InChIKey of (3S)-3,7-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride?
The InChIKey is RMSLRBNQUHSRMX-NWWUXDCXSA-N. The full InChI is InChI=1S/C13H25N7O3.2ClH/c1-20(10(21)6-8(15)4-2-3-5-14)9-7-17-13(18-11(9)22)19-12(16)23;;/h8-9H,2-7,14-15H2,1H3,(H4,16,17,18,19,22,23);2*1H/t8-,9?;;/m0../s1.
What are the key properties of (3S)-3,7-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride?
(3S)-3,7-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride has a molecular weight of 400.31 g/mol, XLogP of -1.34, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,7-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride is sourced from PubChem (CID 21356533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).