N-[4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]carbamoylamino]cyclohexyl]acetamide

C20H24FN5O3 — CID 171772981

IUPACN-[4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]carbamoylamino]cyclohexyl]acetamide
SMILESCOc1cc(F)ccc1-c1ccnc(NC(=O)NC2CCC(NC(C)=O)CC2)n1
InChIInChI=1S/C20H24FN5O3/c1-12(27)23-14-4-6-15(7-5-14)24-20(28)26-19-22-10-9-17(25-19)16-8-3-13(21)11-18(16)29-2/h3,8-11,14-15H,4-7H2,1-2H3,(H,23,27)(H2,22,24,25,26,28)
InChIKeyCRRXFYLGLIVQEG-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.86
Rot. Bonds5

About N-[4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]carbamoylamino]cyclohexyl]acetamide

N-[4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]carbamoylamino]cyclohexyl]acetamide (PubChem CID 171772981) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]carbamoylamino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]carbamoylamino]cyclohexyl]acetamide
PubChem CID171772981
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC NameN-[4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]carbamoylamino]cyclohexyl]acetamide
SMILESCOc1cc(F)ccc1-c1ccnc(NC(=O)NC2CCC(NC(C)=O)CC2)n1
InChIInChI=1S/C20H24FN5O3/c1-12(27)23-14-4-6-15(7-5-14)24-20(28)26-19-22-10-9-17(25-19)16-8-3-13(21)11-18(16)29-2/h3,8-11,14-15H,4-7H2,1-2H3,(H,23,27)(H2,22,24,25,26,28)
InChIKeyCRRXFYLGLIVQEG-UHFFFAOYSA-N
XLogP2.86
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]carbamoylamino]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]carbamoylamino]cyclohexyl]acetamide (CID 171772981) is N-[4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]carbamoylamino]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]carbamoylamino]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]carbamoylamino]cyclohexyl]acetamide is COc1cc(F)ccc1-c1ccnc(NC(=O)NC2CCC(NC(C)=O)CC2)n1.
What is the InChIKey of N-[4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]carbamoylamino]cyclohexyl]acetamide?
The InChIKey is CRRXFYLGLIVQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-12(27)23-14-4-6-15(7-5-14)24-20(28)26-19-22-10-9-17(25-19)16-8-3-13(21)11-18(16)29-2/h3,8-11,14-15H,4-7H2,1-2H3,(H,23,27)(H2,22,24,25,26,28).
What are the key properties of N-[4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]carbamoylamino]cyclohexyl]acetamide?
N-[4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]carbamoylamino]cyclohexyl]acetamide has a molecular weight of 401.44 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]carbamoylamino]cyclohexyl]acetamide is sourced from PubChem (CID 171772981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).