N-[5-cyano-2-[2-methyl-1-[2-(oxetan-3-ylamino)-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide

C21H21N5O4 — CID 137426265

IUPACN-[5-cyano-2-[2-methyl-1-[2-(oxetan-3-ylamino)-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
SMILESCc1nc(-c2ccc(C#N)cc2NC(=O)C2CC2)cc(=O)n1CC(=O)NC1COC1
InChIInChI=1S/C21H21N5O4/c1-12-23-18(7-20(28)26(12)9-19(27)24-15-10-30-11-15)16-5-2-13(8-22)6-17(16)25-21(29)14-3-4-14/h2,5-7,14-15H,3-4,9-11H2,1H3,(H,24,27)(H,25,29)
InChIKeyZKMQKUGKOQAZFO-UHFFFAOYSA-N
MW407.43 g/mol
LogP0.95
Rot. Bonds6

About N-[5-cyano-2-[2-methyl-1-[2-(oxetan-3-ylamino)-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide

N-[5-cyano-2-[2-methyl-1-[2-(oxetan-3-ylamino)-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide (PubChem CID 137426265) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[5-cyano-2-[2-methyl-1-[2-(oxetan-3-ylamino)-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-cyano-2-[2-methyl-1-[2-(oxetan-3-ylamino)-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
PubChem CID137426265
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameN-[5-cyano-2-[2-methyl-1-[2-(oxetan-3-ylamino)-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
SMILESCc1nc(-c2ccc(C#N)cc2NC(=O)C2CC2)cc(=O)n1CC(=O)NC1COC1
InChIInChI=1S/C21H21N5O4/c1-12-23-18(7-20(28)26(12)9-19(27)24-15-10-30-11-15)16-5-2-13(8-22)6-17(16)25-21(29)14-3-4-14/h2,5-7,14-15H,3-4,9-11H2,1H3,(H,24,27)(H,25,29)
InChIKeyZKMQKUGKOQAZFO-UHFFFAOYSA-N
XLogP0.95
TPSA126.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 137426280
N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(3-oxo-1,2-oxazol-5-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 137426278
4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide
CID 145024992
methyl N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(5-oxopyrrolidin-3-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]carbamate
CID 137426191
N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]amino]ethyl]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanamide
CID 137426375
N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 129198229
N-[5-chloro-2-[2-methyl-1-[2-[4-(methylcarbamoylamino)piperidin-1-yl]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 129198261
N-[5-chloro-2-[1-[4-[3-(hydroxymethyl)oxetan-3-yl]-2-oxobutyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 158716035
N-[5-cyano-2-[(7S)-7-methyl-4-oxo-5-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]phenyl]cyclopropanecarboxamide
CID 145264603
N-[[(7S)-2-[4-cyano-2-(cyclopropanecarbonylamino)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]-1-methylpyrrolidine-3-carboxamide
CID 145264661
N-[2-[(7S)-5-[[[3-amino-2-(methyliminomethyl)prop-2-enoyl]amino]methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]cyclopropanecarboxamide
CID 145264623
methyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate
CID 137426091

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-[2-methyl-1-[2-(oxetan-3-ylamino)-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[5-cyano-2-[2-methyl-1-[2-(oxetan-3-ylamino)-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide (CID 137426265) is N-[5-cyano-2-[2-methyl-1-[2-(oxetan-3-ylamino)-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-cyano-2-[2-methyl-1-[2-(oxetan-3-ylamino)-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-cyano-2-[2-methyl-1-[2-(oxetan-3-ylamino)-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide is Cc1nc(-c2ccc(C#N)cc2NC(=O)C2CC2)cc(=O)n1CC(=O)NC1COC1.
What is the InChIKey of N-[5-cyano-2-[2-methyl-1-[2-(oxetan-3-ylamino)-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is ZKMQKUGKOQAZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-12-23-18(7-20(28)26(12)9-19(27)24-15-10-30-11-15)16-5-2-13(8-22)6-17(16)25-21(29)14-3-4-14/h2,5-7,14-15H,3-4,9-11H2,1H3,(H,24,27)(H,25,29).
What are the key properties of N-[5-cyano-2-[2-methyl-1-[2-(oxetan-3-ylamino)-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide?
N-[5-cyano-2-[2-methyl-1-[2-(oxetan-3-ylamino)-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 407.43 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-[2-methyl-1-[2-(oxetan-3-ylamino)-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 137426265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).