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

C13H27Cl2N7O3 — CID 45260828

IUPAC3,6-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride
SMILESCC(N)CCC(N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O.Cl.Cl
InChIInChI=1S/C13H25N7O3.2ClH/c1-7(14)3-4-8(15)5-10(21)20(2)9-6-17-13(18-11(9)22)19-12(16)23;;/h7-9H,3-6,14-15H2,1-2H3,(H4,16,17,18,19,22,23);2*1H
InChIKeyQJWBLDJSIBPXTH-UHFFFAOYSA-N
MW400.31 g/mol
LogP-1.34
Rot. Bonds6

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

3,6-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride (PubChem CID 45260828) has the molecular formula C13H27Cl2N7O3 and a molecular weight of 400.31 g/mol. Its IUPAC name is 3,6-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride.

Molecular Properties

Compound Name3,6-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride
PubChem CID45260828
Molecular FormulaC13H27Cl2N7O3
Molecular Weight400.31 g/mol
Exact Mass399.16
IUPAC Name3,6-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride
SMILESCC(N)CCC(N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O.Cl.Cl
InChIInChI=1S/C13H25N7O3.2ClH/c1-7(14)3-4-8(15)5-10(21)20(2)9-6-17-13(18-11(9)22)19-12(16)23;;/h7-9H,3-6,14-15H2,1-2H3,(H4,16,17,18,19,22,23);2*1H
InChIKeyQJWBLDJSIBPXTH-UHFFFAOYSA-N
XLogP-1.34
TPSA168.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride?
The IUPAC name of 3,6-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride (CID 45260828) is 3,6-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride.
What is the SMILES notation for 3,6-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride?
The canonical SMILES for 3,6-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride is CC(N)CCC(N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O.Cl.Cl.
What is the InChIKey of 3,6-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride?
The InChIKey is QJWBLDJSIBPXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N7O3.2ClH/c1-7(14)3-4-8(15)5-10(21)20(2)9-6-17-13(18-11(9)22)19-12(16)23;;/h7-9H,3-6,14-15H2,1-2H3,(H4,16,17,18,19,22,23);2*1H.
What are the key properties of 3,6-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride?
3,6-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, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride is sourced from PubChem (CID 45260828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).