(3S)-4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one

C19H28N4O3 — CID 95561114

IUPAC(3S)-4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1ncc(CC(=O)N2CCC(=O)N(CC3CC3)[C@@H](C(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C19H28N4O3/c1-12(2)16-11-22(7-6-17(24)23(16)10-14-4-5-14)18(25)8-15-9-20-13(3)21-19(15)26/h9,12,14,16H,4-8,10-11H2,1-3H3,(H,20,21,26)/t16-/m1/s1
InChIKeyWUGDPKLNVVMWAR-MRXNPFEDSA-N
MW360.46 g/mol
LogP1.12
Rot. Bonds5

About (3S)-4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one

(3S)-4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95561114) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is (3S)-4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95561114
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name(3S)-4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1ncc(CC(=O)N2CCC(=O)N(CC3CC3)[C@@H](C(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C19H28N4O3/c1-12(2)16-11-22(7-6-17(24)23(16)10-14-4-5-14)18(25)8-15-9-20-13(3)21-19(15)26/h9,12,14,16H,4-8,10-11H2,1-3H3,(H,20,21,26)/t16-/m1/s1
InChIKeyWUGDPKLNVVMWAR-MRXNPFEDSA-N
XLogP1.12
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

5-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone
CID 136185569
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
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
5-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 95553812
(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
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
5-[2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136726444

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (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) is (3S)-4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one is Cc1ncc(CC(=O)N2CCC(=O)N(CC3CC3)[C@@H](C(C)C)C2)c(=O)[nH]1.
What is the InChIKey of (3S)-4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is WUGDPKLNVVMWAR-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-12(2)16-11-22(7-6-17(24)23(16)10-14-4-5-14)18(25)8-15-9-20-13(3)21-19(15)26/h9,12,14,16H,4-8,10-11H2,1-3H3,(H,20,21,26)/t16-/m1/s1.
What are the key properties of (3S)-4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 360.46 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95561114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).