2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine

C17H21F3N6O — CID 139437458

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine
SMILESCOc1ncnc(C2CC2)c1-c1nc(C)c(N)c(N(C)[C@@H](C)C(F)(F)F)n1
InChIInChI=1S/C17H21F3N6O/c1-8-12(21)15(26(3)9(2)17(18,19)20)25-14(24-8)11-13(10-5-6-10)22-7-23-16(11)27-4/h7,9-10H,5-6,21H2,1-4H3/t9-/m0/s1
InChIKeySKOKLSXSOOTNDE-VIFPVBQESA-N
MW382.39 g/mol
LogP3.10
Rot. Bonds5

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine (PubChem CID 139437458) has the molecular formula C17H21F3N6O and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine
PubChem CID139437458
Molecular FormulaC17H21F3N6O
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine
SMILESCOc1ncnc(C2CC2)c1-c1nc(C)c(N)c(N(C)[C@@H](C)C(F)(F)F)n1
InChIInChI=1S/C17H21F3N6O/c1-8-12(21)15(26(3)9(2)17(18,19)20)25-14(24-8)11-13(10-5-6-10)22-7-23-16(11)27-4/h7,9-10H,5-6,21H2,1-4H3/t9-/m0/s1
InChIKeySKOKLSXSOOTNDE-VIFPVBQESA-N
XLogP3.10
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine (CID 139437458) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine is COc1ncnc(C2CC2)c1-c1nc(C)c(N)c(N(C)[C@@H](C)C(F)(F)F)n1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine?
The InChIKey is SKOKLSXSOOTNDE-VIFPVBQESA-N. The full InChI is InChI=1S/C17H21F3N6O/c1-8-12(21)15(26(3)9(2)17(18,19)20)25-14(24-8)11-13(10-5-6-10)22-7-23-16(11)27-4/h7,9-10H,5-6,21H2,1-4H3/t9-/m0/s1.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine has a molecular weight of 382.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine is sourced from PubChem (CID 139437458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).