5-[2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one

C20H32N4O2 — CID 136726443

IUPAC5-[2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CC(=O)N2CCCN(CC3CC3)[C@H](C(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C20H32N4O2/c1-13(2)18-12-24(9-5-8-23(18)11-16-6-7-16)19(25)10-17-14(3)21-15(4)22-20(17)26/h13,16,18H,5-12H2,1-4H3,(H,21,22,26)/t18-/m0/s1
InChIKeyUCHWMRDPHATWNG-SFHVURJKSA-N
MW360.50 g/mol
LogP1.90
Rot. Bonds5

About 5-[2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one

5-[2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 136726443) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 5-[2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID136726443
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name5-[2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CC(=O)N2CCCN(CC3CC3)[C@H](C(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C20H32N4O2/c1-13(2)18-12-24(9-5-8-23(18)11-16-6-7-16)19(25)10-17-14(3)21-15(4)22-20(17)26/h13,16,18H,5-12H2,1-4H3,(H,21,22,26)/t18-/m0/s1
InChIKeyUCHWMRDPHATWNG-SFHVURJKSA-N
XLogP1.90
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136089133
2,4-dimethyl-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 136124579
5-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone
CID 136185569
2-(cyclopropylmethyl)-7-[(1-isopropyl-5-oxo-3-pyrrolidinyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136232514
2,4-dimethyl-5-[2-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 154785822
5-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone
CID 56869684
4-(Cyclopropylmethyl)-3-isopropyl-1-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1,4-diazepan-5-one
CID 56880603
5-[2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
CID 95549911
5-[2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
CID 95549912
(3R)-4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95561112
(3S)-4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95561114
N-(2-azepan-1-ylethyl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-ethylacetamide
CID 136013976

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 136726443) is 5-[2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one is Cc1nc(C)c(CC(=O)N2CCCN(CC3CC3)[C@H](C(C)C)C2)c(=O)[nH]1.
What is the InChIKey of 5-[2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is UCHWMRDPHATWNG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-13(2)18-12-24(9-5-8-23(18)11-16-6-7-16)19(25)10-17-14(3)21-15(4)22-20(17)26/h13,16,18H,5-12H2,1-4H3,(H,21,22,26)/t18-/m0/s1.
What are the key properties of 5-[2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 360.50 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136726443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).