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

C16H19F3N6O — CID 139437423

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine
SMILESCOc1ncnc(C2CC2)c1-c1nc(C)c(N)c(N[C@@H](C)C(F)(F)F)n1
InChIInChI=1S/C16H19F3N6O/c1-7-11(20)14(24-8(2)16(17,18)19)25-13(23-7)10-12(9-4-5-9)21-6-22-15(10)26-3/h6,8-9H,4-5,20H2,1-3H3,(H,23,24,25)/t8-/m0/s1
InChIKeyKANBSWPAQWWEMV-QMMMGPOBSA-N
MW368.36 g/mol
LogP3.07
Rot. Bonds5

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

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine (PubChem CID 139437423) has the molecular formula C16H19F3N6O and a molecular weight of 368.36 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine
PubChem CID139437423
Molecular FormulaC16H19F3N6O
Molecular Weight368.36 g/mol
Exact Mass368.16
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine
SMILESCOc1ncnc(C2CC2)c1-c1nc(C)c(N)c(N[C@@H](C)C(F)(F)F)n1
InChIInChI=1S/C16H19F3N6O/c1-7-11(20)14(24-8(2)16(17,18)19)25-13(23-7)10-12(9-4-5-9)21-6-22-15(10)26-3/h6,8-9H,4-5,20H2,1-3H3,(H,23,24,25)/t8-/m0/s1
InChIKeyKANBSWPAQWWEMV-QMMMGPOBSA-N
XLogP3.07
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine (CID 139437423) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-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)-6-methyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine is COc1ncnc(C2CC2)c1-c1nc(C)c(N)c(N[C@@H](C)C(F)(F)F)n1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine?
The InChIKey is KANBSWPAQWWEMV-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H19F3N6O/c1-7-11(20)14(24-8(2)16(17,18)19)25-13(23-7)10-12(9-4-5-9)21-6-22-15(10)26-3/h6,8-9H,4-5,20H2,1-3H3,(H,23,24,25)/t8-/m0/s1.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine has a molecular weight of 368.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine is sourced from PubChem (CID 139437423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).