4-[(3S)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline

C20H27N5 — CID 129489315

IUPAC4-[(3S)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc2c(n1[C@H]1CCN(c3ncnc4c3CCCC4)C1)CCCC2
InChIInChI=1S/C20H27N5/c1-14-23-18-8-4-5-9-19(18)25(14)15-10-11-24(12-15)20-16-6-2-3-7-17(16)21-13-22-20/h13,15H,2-12H2,1H3/t15-/m0/s1
InChIKeyLEIKOZRCKOYQMV-HNNXBMFYSA-N
MW337.47 g/mol
LogP3.19
Rot. Bonds2

About 4-[(3S)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline

4-[(3S)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline (PubChem CID 129489315) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-[(3S)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-[(3S)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline
PubChem CID129489315
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name4-[(3S)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc2c(n1[C@H]1CCN(c3ncnc4c3CCCC4)C1)CCCC2
InChIInChI=1S/C20H27N5/c1-14-23-18-8-4-5-9-19(18)25(14)15-10-11-24(12-15)20-16-6-2-3-7-17(16)21-13-22-20/h13,15H,2-12H2,1H3/t15-/m0/s1
InChIKeyLEIKOZRCKOYQMV-HNNXBMFYSA-N
XLogP3.19
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 126947072
4-(3-bromopyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 80669009
N-ethyl-1-(5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-amine
CID 141430986
1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-amine;dihydrochloride
CID 171689379
4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 80669482
[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]methanamine
CID 62831697
1-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]ethanol
CID 103773457
4-(4-cyclopentyl-3-methylpiperazin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 166260518
4-(4-chloropiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 63388917
4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 121185306
4-(2-cyclopropyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 121185561
N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pyrimidin-2-amine
CID 126853561

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-[(3S)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline (CID 129489315) is 4-[(3S)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-[(3S)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-[(3S)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline is Cc1nc2c(n1[C@H]1CCN(c3ncnc4c3CCCC4)C1)CCCC2.
What is the InChIKey of 4-[(3S)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline?
The InChIKey is LEIKOZRCKOYQMV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N5/c1-14-23-18-8-4-5-9-19(18)25(14)15-10-11-24(12-15)20-16-6-2-3-7-17(16)21-13-22-20/h13,15H,2-12H2,1H3/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline?
4-[(3S)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline has a molecular weight of 337.47 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 129489315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).