6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine

C16H18ClF2N5 — CID 139300727

IUPAC6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine
SMILESFC1(F)CCC(Nc2cc(Cl)nc(-n3ccc(C4CC4)n3)n2)CC1
InChIInChI=1S/C16H18ClF2N5/c17-13-9-14(20-11-3-6-16(18,19)7-4-11)22-15(21-13)24-8-5-12(23-24)10-1-2-10/h5,8-11H,1-4,6-7H2,(H,20,21,22)
InChIKeyDTTCYGQPEIZFFH-UHFFFAOYSA-N
MW353.80 g/mol
LogP4.18
Rot. Bonds4

About 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine

6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine (PubChem CID 139300727) has the molecular formula C16H18ClF2N5 and a molecular weight of 353.80 g/mol. Its IUPAC name is 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine
PubChem CID139300727
Molecular FormulaC16H18ClF2N5
Molecular Weight353.80 g/mol
Exact Mass353.12
IUPAC Name6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine
SMILESFC1(F)CCC(Nc2cc(Cl)nc(-n3ccc(C4CC4)n3)n2)CC1
InChIInChI=1S/C16H18ClF2N5/c17-13-9-14(20-11-3-6-16(18,19)7-4-11)22-15(21-13)24-8-5-12(23-24)10-1-2-10/h5,8-11H,1-4,6-7H2,(H,20,21,22)
InChIKeyDTTCYGQPEIZFFH-UHFFFAOYSA-N
XLogP4.18
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine (CID 139300727) is 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine is FC1(F)CCC(Nc2cc(Cl)nc(-n3ccc(C4CC4)n3)n2)CC1.
What is the InChIKey of 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine?
The InChIKey is DTTCYGQPEIZFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2N5/c17-13-9-14(20-11-3-6-16(18,19)7-4-11)22-15(21-13)24-8-5-12(23-24)10-1-2-10/h5,8-11H,1-4,6-7H2,(H,20,21,22).
What are the key properties of 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine?
6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine has a molecular weight of 353.80 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine is sourced from PubChem (CID 139300727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).