5-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one

C20H32N4O2 — CID 95553812

IUPAC5-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1ncc(C(=O)N2CCCN(CC3CC3)[C@@H](C(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C20H32N4O2/c1-13(2)17-12-24(9-5-8-23(17)11-15-6-7-15)20(26)16-10-21-18(14(3)4)22-19(16)25/h10,13-15,17H,5-9,11-12H2,1-4H3,(H,21,22,25)/t17-/m1/s1
InChIKeyTZLCQPKASJEVNW-QGZVFWFLSA-N
MW360.50 g/mol
LogP2.48
Rot. Bonds5

About 5-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one

5-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 95553812) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 5-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID95553812
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name5-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1ncc(C(=O)N2CCCN(CC3CC3)[C@@H](C(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C20H32N4O2/c1-13(2)17-12-24(9-5-8-23(17)11-15-6-7-15)20(26)16-10-21-18(14(3)4)22-19(16)25/h10,13-15,17H,5-9,11-12H2,1-4H3,(H,21,22,25)/t17-/m1/s1
InChIKeyTZLCQPKASJEVNW-QGZVFWFLSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2-isopropyl-4(3H)-pyrimidinone
CID 56874033
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
2-cyclopropyl-5-({4-[1-(dimethylamino)ethyl]-1-piperidinyl}carbonyl)-4(3H)-pyrimidinone
CID 70777499
2-cyclopropyl-N-[3-(4-methylpiperazin-1-yl)butyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 74233281
2-cyclopropyl-N-[2-(diisopropylamino)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 74248400
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
5-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 95553811
(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
2-cyclopropyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 97872291

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one (CID 95553812) is 5-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1ncc(C(=O)N2CCCN(CC3CC3)[C@@H](C(C)C)C2)c(=O)[nH]1.
What is the InChIKey of 5-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is TZLCQPKASJEVNW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-13(2)17-12-24(9-5-8-23(17)11-15-6-7-15)20(26)16-10-21-18(14(3)4)22-19(16)25/h10,13-15,17H,5-9,11-12H2,1-4H3,(H,21,22,25)/t17-/m1/s1.
What are the key properties of 5-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one?
5-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 360.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 95553812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).