N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride

C16H27Cl2N5O — CID 154894854

IUPACN-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
SMILESCl.Cl.c1nc2c(c(N[C@H]3COC[C@@H]3N3CCCC3)n1)CCNCC2
InChIInChI=1S/C16H25N5O.2ClH/c1-2-8-21(7-1)15-10-22-9-14(15)20-16-12-3-5-17-6-4-13(12)18-11-19-16;;/h11,14-15,17H,1-10H2,(H,18,19,20);2*1H/t14-,15-;;/m0../s1
InChIKeyZFLPPJVBQDITKI-WVFPUEBHSA-N
MW376.33 g/mol
LogP1.28
Rot. Bonds3

About N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride

N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride (PubChem CID 154894854) has the molecular formula C16H27Cl2N5O and a molecular weight of 376.33 g/mol. Its IUPAC name is N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
PubChem CID154894854
Molecular FormulaC16H27Cl2N5O
Molecular Weight376.33 g/mol
Exact Mass375.16
IUPAC NameN-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
SMILESCl.Cl.c1nc2c(c(N[C@H]3COC[C@@H]3N3CCCC3)n1)CCNCC2
InChIInChI=1S/C16H25N5O.2ClH/c1-2-8-21(7-1)15-10-22-9-14(15)20-16-12-3-5-17-6-4-13(12)18-11-19-16;;/h11,14-15,17H,1-10H2,(H,18,19,20);2*1H/t14-,15-;;/m0../s1
InChIKeyZFLPPJVBQDITKI-WVFPUEBHSA-N
XLogP1.28
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The IUPAC name of N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride (CID 154894854) is N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride.
What is the SMILES notation for N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The canonical SMILES for N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride is Cl.Cl.c1nc2c(c(N[C@H]3COC[C@@H]3N3CCCC3)n1)CCNCC2.
What is the InChIKey of N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The InChIKey is ZFLPPJVBQDITKI-WVFPUEBHSA-N. The full InChI is InChI=1S/C16H25N5O.2ClH/c1-2-8-21(7-1)15-10-22-9-14(15)20-16-12-3-5-17-6-4-13(12)18-11-19-16;;/h11,14-15,17H,1-10H2,(H,18,19,20);2*1H/t14-,15-;;/m0../s1.
What are the key properties of N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride has a molecular weight of 376.33 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride is sourced from PubChem (CID 154894854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).