4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride

C15H23Cl2N5S — CID 154885577

IUPAC4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
SMILESCCC(Nc1nc(N)nc2c1CCNCC2)c1cccs1.Cl.Cl
InChIInChI=1S/C15H21N5S.2ClH/c1-2-11(13-4-3-9-21-13)18-14-10-5-7-17-8-6-12(10)19-15(16)20-14;;/h3-4,9,11,17H,2,5-8H2,1H3,(H3,16,18,19,20);2*1H
InChIKeyUPSCSVUUKFCSJU-UHFFFAOYSA-N
MW376.36 g/mol
LogP3.22
Rot. Bonds4

About 4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride

4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride (PubChem CID 154885577) has the molecular formula C15H23Cl2N5S and a molecular weight of 376.36 g/mol. Its IUPAC name is 4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
PubChem CID154885577
Molecular FormulaC15H23Cl2N5S
Molecular Weight376.36 g/mol
Exact Mass375.11
IUPAC Name4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
SMILESCCC(Nc1nc(N)nc2c1CCNCC2)c1cccs1.Cl.Cl
InChIInChI=1S/C15H21N5S.2ClH/c1-2-11(13-4-3-9-21-13)18-14-10-5-7-17-8-6-12(10)19-15(16)20-14;;/h3-4,9,11,17H,2,5-8H2,1H3,(H3,16,18,19,20);2*1H
InChIKeyUPSCSVUUKFCSJU-UHFFFAOYSA-N
XLogP3.22
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride with MolForge

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Related Compounds

4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 95871662
4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 95885220
2-pyridin-3-yl-N-[(1S)-1-thiophen-2-ylpropyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 95723151
2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 70777142
4-N-thiophen-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 115145015
2-N,2-N-dimethyl-4-N-(1-thiophen-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 80807202
6-hydrazinyl-2,5-dimethyl-N-(1-thiophen-2-ylpropyl)pyrimidin-4-amine
CID 80896820
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
6-(2-fluoropropan-2-yl)-2-N-(1-thiophen-2-ylpropyl)-1,3,5-triazine-2,4-diamine
CID 10859400
6-(1,2,2,2-tetrafluoroethyl)-2-N-(1-thiophen-2-ylpropyl)-1,3,5-triazine-2,4-diamine
CID 59874342
3-(1-thiophen-2-ylpropylamino)pyridazine-4-carbonitrile
CID 80510343
4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56892633

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
The IUPAC name of 4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride (CID 154885577) is 4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride is CCC(Nc1nc(N)nc2c1CCNCC2)c1cccs1.Cl.Cl.
What is the InChIKey of 4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
The InChIKey is UPSCSVUUKFCSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S.2ClH/c1-2-11(13-4-3-9-21-13)18-14-10-5-7-17-8-6-12(10)19-15(16)20-14;;/h3-4,9,11,17H,2,5-8H2,1H3,(H3,16,18,19,20);2*1H.
What are the key properties of 4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride has a molecular weight of 376.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 154885577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).