N-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide

C19H21ClN4O3 — CID 109352528

IUPACN-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cc(N2CCC3(CC2)OCCO3)ncn1
InChIInChI=1S/C19H21ClN4O3/c1-13-2-3-14(20)10-15(13)23-18(25)16-11-17(22-12-21-16)24-6-4-19(5-7-24)26-8-9-27-19/h2-3,10-12H,4-9H2,1H3,(H,23,25)
InChIKeyMXXVYCWFBHZJOR-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.03
Rot. Bonds3

About N-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide

N-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide (PubChem CID 109352528) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide
PubChem CID109352528
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC NameN-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cc(N2CCC3(CC2)OCCO3)ncn1
InChIInChI=1S/C19H21ClN4O3/c1-13-2-3-14(20)10-15(13)23-18(25)16-11-17(22-12-21-16)24-6-4-19(5-7-24)26-8-9-27-19/h2-3,10-12H,4-9H2,1H3,(H,23,25)
InChIKeyMXXVYCWFBHZJOR-UHFFFAOYSA-N
XLogP3.03
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carboxamide
CID 109123538
N-(3-chloro-4-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide
CID 109352530
N-(3-chlorophenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide
CID 109352525
N-(2,6-difluorophenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide
CID 109352559
6-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)pyrimidine-4-carboxamide
CID 109345915
N-(1,3-benzodioxol-5-yl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide
CID 109352549
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109340435
N-(5-chloro-2-methylphenyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-amine
CID 112922883
N-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidine-4-carboxamide
CID 109331800
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109351353
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109343918
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N,N-diethylpyrimidine-4-carboxamide
CID 109352486

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide (CID 109352528) is N-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide is Cc1ccc(Cl)cc1NC(=O)c1cc(N2CCC3(CC2)OCCO3)ncn1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide?
The InChIKey is MXXVYCWFBHZJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-13-2-3-14(20)10-15(13)23-18(25)16-11-17(22-12-21-16)24-6-4-19(5-7-24)26-8-9-27-19/h2-3,10-12H,4-9H2,1H3,(H,23,25).
What are the key properties of N-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide?
N-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide has a molecular weight of 388.86 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109352528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).