N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride

C15H20ClN7S — CID 154889878

IUPACN-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
SMILESCc1nn2cc(CCNc3ncnc4c3CCNCC4)nc2s1.Cl
InChIInChI=1S/C15H19N7S.ClH/c1-10-21-22-8-11(20-15(22)23-10)2-7-17-14-12-3-5-16-6-4-13(12)18-9-19-14;/h8-9,16H,2-7H2,1H3,(H,17,18,19);1H
InChIKeyPVDJQMHQEBLNEY-UHFFFAOYSA-N
MW365.89 g/mol
LogP1.65
Rot. Bonds4

About N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride

N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride (PubChem CID 154889878) has the molecular formula C15H20ClN7S and a molecular weight of 365.89 g/mol. Its IUPAC name is N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
PubChem CID154889878
Molecular FormulaC15H20ClN7S
Molecular Weight365.89 g/mol
Exact Mass365.12
IUPAC NameN-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
SMILESCc1nn2cc(CCNc3ncnc4c3CCNCC4)nc2s1.Cl
InChIInChI=1S/C15H19N7S.ClH/c1-10-21-22-8-11(20-15(22)23-10)2-7-17-14-12-3-5-16-6-4-13(12)18-9-19-14;/h8-9,16H,2-7H2,1H3,(H,17,18,19);1H
InChIKeyPVDJQMHQEBLNEY-UHFFFAOYSA-N
XLogP1.65
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride with MolForge

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Related Compounds

2-cyclopropyl-4-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171386783
2-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethylamino]pyridine-3-carboxamide
CID 39749826
(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methanamine;hydrochloride
CID 82020552
4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one
CID 56889187
N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine
CID 56882374
5-methyl-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 56907735
N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]morpholine-4-carboxamide
CID 110873517
(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methanamine;hydrate;dihydrochloride
CID 47000658
2,3,5-trimethyl-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 70729875
N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyridine-4-carboxamide
CID 110873512
N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 70757601
4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide
CID 56909543

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The IUPAC name of N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride (CID 154889878) is N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride.
What is the SMILES notation for N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The canonical SMILES for N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride is Cc1nn2cc(CCNc3ncnc4c3CCNCC4)nc2s1.Cl.
What is the InChIKey of N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The InChIKey is PVDJQMHQEBLNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7S.ClH/c1-10-21-22-8-11(20-15(22)23-10)2-7-17-14-12-3-5-16-6-4-13(12)18-9-19-14;/h8-9,16H,2-7H2,1H3,(H,17,18,19);1H.
What are the key properties of N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride has a molecular weight of 365.89 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride is sourced from PubChem (CID 154889878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).