2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride

C18H31Cl2N5O — CID 154884672

IUPAC2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride
SMILESCl.Cl.OCCC1CN(c2ncnc3c2CCNCC3)CCN1CC1CC1
InChIInChI=1S/C18H29N5O.2ClH/c24-10-5-15-12-23(9-8-22(15)11-14-1-2-14)18-16-3-6-19-7-4-17(16)20-13-21-18;;/h13-15,19,24H,1-12H2;2*1H
InChIKeyMIFQQZFUQQBYJN-UHFFFAOYSA-N
MW404.39 g/mol
LogP1.29
Rot. Bonds5

About 2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride

2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride (PubChem CID 154884672) has the molecular formula C18H31Cl2N5O and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride
PubChem CID154884672
Molecular FormulaC18H31Cl2N5O
Molecular Weight404.39 g/mol
Exact Mass403.19
IUPAC Name2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride
SMILESCl.Cl.OCCC1CN(c2ncnc3c2CCNCC3)CCN1CC1CC1
InChIInChI=1S/C18H29N5O.2ClH/c24-10-5-15-12-23(9-8-22(15)11-14-1-2-14)18-16-3-6-19-7-4-17(16)20-13-21-18;;/h13-15,19,24H,1-12H2;2*1H
InChIKeyMIFQQZFUQQBYJN-UHFFFAOYSA-N
XLogP1.29
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56906138
(3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol
CID 133123778
2-[(2S)-1-(cyclopropylmethyl)-4-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-2-yl]ethanol
CID 98769620
4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;dihydrochloride
CID 154583498
2-[1-(cyclopropylmethyl)-4-(5-fluoro-4-methoxypyrimidin-2-yl)piperazin-2-yl]ethanol
CID 131931388
(2R)-1-[(2S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-ethylpiperazin-1-yl]propan-2-ol
CID 95764162
2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid
CID 95557826
4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56889018
4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56914411
4-(3,4-dimethylpiperazin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 81223033
7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 143595596
2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol
CID 98769968

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride?
The IUPAC name of 2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride (CID 154884672) is 2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride is Cl.Cl.OCCC1CN(c2ncnc3c2CCNCC3)CCN1CC1CC1.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride?
The InChIKey is MIFQQZFUQQBYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O.2ClH/c24-10-5-15-12-23(9-8-22(15)11-14-1-2-14)18-16-3-6-19-7-4-17(16)20-13-21-18;;/h13-15,19,24H,1-12H2;2*1H.
What are the key properties of 2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride?
2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride has a molecular weight of 404.39 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride is sourced from PubChem (CID 154884672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).