[1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol

C15H24N4O — CID 50954527

IUPAC[1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol
SMILESCc1nc2c(c(N3CCC(CO)C3)n1)CCN(C)CC2
InChIInChI=1S/C15H24N4O/c1-11-16-14-5-7-18(2)6-4-13(14)15(17-11)19-8-3-12(9-19)10-20/h12,20H,3-10H2,1-2H3
InChIKeySWBNPJRAURCOLT-UHFFFAOYSA-N
MW276.38 g/mol
LogP0.63
Rot. Bonds2

About [1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol

[1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 50954527) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is [1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol
PubChem CID50954527
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name[1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol
SMILESCc1nc2c(c(N3CCC(CO)C3)n1)CCN(C)CC2
InChIInChI=1S/C15H24N4O/c1-11-16-14-5-7-18(2)6-4-13(14)15(17-11)19-8-3-12(9-19)10-20/h12,20H,3-10H2,1-2H3
InChIKeySWBNPJRAURCOLT-UHFFFAOYSA-N
XLogP0.63
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,7-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
CID 50948783
1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
CID 56894179
N~2~-(2-methoxyethyl)-N~4~-(tetrahydrofuran-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56914759
[(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 70707087
[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 70747264
2-(ethyl{[(3R*,4R*)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}amino)ethanol
CID 70759746
[(3R*,4R*)-4-[(dimethylamino)methyl]-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 70780228
N,N-dimethyl-7-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97516378
N,N-diethyl-7-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97516779
N-ethyl-N-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 118745108
4-Methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 118745111
N,N-dimethyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 118745449

Frequently Asked Questions

What is the IUPAC name of [1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol (CID 50954527) is [1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol is Cc1nc2c(c(N3CCC(CO)C3)n1)CCN(C)CC2.
What is the InChIKey of [1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is SWBNPJRAURCOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c1-11-16-14-5-7-18(2)6-4-13(14)15(17-11)19-8-3-12(9-19)10-20/h12,20H,3-10H2,1-2H3.
What are the key properties of [1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol?
[1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 276.38 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 50954527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).