4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C19H27N5O2 — CID 95871662

IUPAC4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCC[C@H](Nc1nc(N)nc2c1CCNCC2)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H27N5O2/c1-4-14(12-5-6-16(25-2)17(11-12)26-3)22-18-13-7-9-21-10-8-15(13)23-19(20)24-18/h5-6,11,14,21H,4,7-10H2,1-3H3,(H3,20,22,23,24)/t14-/m0/s1
InChIKeyHXJKFSQVRXAULP-AWEZNQCLSA-N
MW357.46 g/mol
LogP2.33
Rot. Bonds6

About 4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 95871662) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID95871662
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCC[C@H](Nc1nc(N)nc2c1CCNCC2)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H27N5O2/c1-4-14(12-5-6-16(25-2)17(11-12)26-3)22-18-13-7-9-21-10-8-15(13)23-19(20)24-18/h5-6,11,14,21H,4,7-10H2,1-3H3,(H3,20,22,23,24)/t14-/m0/s1
InChIKeyHXJKFSQVRXAULP-AWEZNQCLSA-N
XLogP2.33
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)propyl]-1H-pyrazol-4-amine
CID 43539839
1-(3,4-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 43200497
N-[1-(3,4-dimethoxyphenyl)propyl]-6-fluoropyridin-2-amine
CID 116812981
4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 95872801
1-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)propan-1-amine
CID 43200660
2-[4-[1-(3,4-dimethoxyphenyl)propylamino]phenyl]ethanol
CID 110902643
1-(3,4-dimethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]propan-1-amine
CID 65230792
1-(3,4-dimethoxyphenyl)-N-ethylethane-1,2-diamine
CID 62066206
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-2,6-dimethylpyridine-4-carboxamide
CID 99933793
4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
CID 171687034
N-[1-(3,4-dimethoxyphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 133231412
1-(3,4-dimethoxyphenyl)-N-propylbutan-1-amine
CID 43494599

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 95871662) is 4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is CC[C@H](Nc1nc(N)nc2c1CCNCC2)c1ccc(OC)c(OC)c1.
What is the InChIKey of 4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is HXJKFSQVRXAULP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-4-14(12-5-6-16(25-2)17(11-12)26-3)22-18-13-7-9-21-10-8-15(13)23-19(20)24-18/h5-6,11,14,21H,4,7-10H2,1-3H3,(H3,20,22,23,24)/t14-/m0/s1.
What are the key properties of 4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 357.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 95871662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).