6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine

C21H21ClF2N4OS — CID 139300367

IUPAC6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine
SMILESCc1csc(-c2nc(Cl)c(OCc3ccccc3)c(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C21H21ClF2N4OS/c1-13-12-30-20(25-13)19-27-17(22)16(29-11-14-5-3-2-4-6-14)18(28-19)26-15-7-9-21(23,24)10-8-15/h2-6,12,15H,7-11H2,1H3,(H,26,27,28)
InChIKeySBSCBOLSHNDNLB-UHFFFAOYSA-N
MW450.94 g/mol
LogP6.13
Rot. Bonds6

About 6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine

6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine (PubChem CID 139300367) has the molecular formula C21H21ClF2N4OS and a molecular weight of 450.94 g/mol. Its IUPAC name is 6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine
PubChem CID139300367
Molecular FormulaC21H21ClF2N4OS
Molecular Weight450.94 g/mol
Exact Mass450.11
IUPAC Name6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine
SMILESCc1csc(-c2nc(Cl)c(OCc3ccccc3)c(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C21H21ClF2N4OS/c1-13-12-30-20(25-13)19-27-17(22)16(29-11-14-5-3-2-4-6-14)18(28-19)26-15-7-9-21(23,24)10-8-15/h2-6,12,15H,7-11H2,1H3,(H,26,27,28)
InChIKeySBSCBOLSHNDNLB-UHFFFAOYSA-N
XLogP6.13
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.94
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine with MolForge

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Related Compounds

methyl 5-chloro-4-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]oxypentanoate
CID 160907457
N-(3,3-difluorocyclopentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
CID 139319863
N-cyclohexyl-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
CID 139319883
N-(5-chloro-3-phenylmethoxy-2-pyridinyl)-4-methyl-1,3-thiazol-2-amine;hydrochloride
CID 72702870
4-chloro-2-(4-methyl-1,3-thiazol-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470756
4-chloro-N-(4,4-difluorocyclohexyl)-1,2,5-thiadiazol-3-amine
CID 130771684
N-(1-benzylpiperidin-4-yl)thieno[2,3-d]pyrimidin-4-amine;ethane
CID 90925941
6-chloro-N-(4,4-difluorocyclohexyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-amine
CID 139300814
2-[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-4-methyl-1,3-thiazole
CID 104770985
6-methyl-7-phenylmethoxy-4-N-[(3R)-piperidin-3-yl]quinazoline-2,4-diamine
CID 159978683
2-(2-benzyl-4-pyridinyl)-N-cyclopentylthieno[3,2-d]pyrimidin-4-amine
CID 140658148
2-benzyl-4-methyl-1,3-thiazole;ethane
CID 91344843

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine (CID 139300367) is 6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine is Cc1csc(-c2nc(Cl)c(OCc3ccccc3)c(NC3CCC(F)(F)CC3)n2)n1.
What is the InChIKey of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine?
The InChIKey is SBSCBOLSHNDNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4OS/c1-13-12-30-20(25-13)19-27-17(22)16(29-11-14-5-3-2-4-6-14)18(28-19)26-15-7-9-21(23,24)10-8-15/h2-6,12,15H,7-11H2,1H3,(H,26,27,28).
What are the key properties of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine?
6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine has a molecular weight of 450.94 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine is sourced from PubChem (CID 139300367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).