6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(1-methyltetrazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine

C14H18F5N9O — CID 123960270

IUPAC6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(1-methyltetrazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
SMILESCC(Oc1nc(NCc2nnnn2C)c(N)c(N2CCC(F)(F)C2)n1)C(F)(F)F
InChIInChI=1S/C14H18F5N9O/c1-7(14(17,18)19)29-12-22-10(21-5-8-24-25-26-27(8)2)9(20)11(23-12)28-4-3-13(15,16)6-28/h7H,3-6,20H2,1-2H3,(H,21,22,23)
InChIKeyBCUCPDYHOIMTRT-UHFFFAOYSA-N
MW423.35 g/mol
LogP1.37
Rot. Bonds6

About 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(1-methyltetrazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine

6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(1-methyltetrazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine (PubChem CID 123960270) has the molecular formula C14H18F5N9O and a molecular weight of 423.35 g/mol. Its IUPAC name is 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(1-methyltetrazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(1-methyltetrazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
PubChem CID123960270
Molecular FormulaC14H18F5N9O
Molecular Weight423.35 g/mol
Exact Mass423.16
IUPAC Name6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(1-methyltetrazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
SMILESCC(Oc1nc(NCc2nnnn2C)c(N)c(N2CCC(F)(F)C2)n1)C(F)(F)F
InChIInChI=1S/C14H18F5N9O/c1-7(14(17,18)19)29-12-22-10(21-5-8-24-25-26-27(8)2)9(20)11(23-12)28-4-3-13(15,16)6-28/h7H,3-6,20H2,1-2H3,(H,21,22,23)
InChIKeyBCUCPDYHOIMTRT-UHFFFAOYSA-N
XLogP1.37
TPSA119.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(1-methyltetrazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine?
The IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(1-methyltetrazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine (CID 123960270) is 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(1-methyltetrazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(1-methyltetrazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(1-methyltetrazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine is CC(Oc1nc(NCc2nnnn2C)c(N)c(N2CCC(F)(F)C2)n1)C(F)(F)F.
What is the InChIKey of 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(1-methyltetrazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine?
The InChIKey is BCUCPDYHOIMTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F5N9O/c1-7(14(17,18)19)29-12-22-10(21-5-8-24-25-26-27(8)2)9(20)11(23-12)28-4-3-13(15,16)6-28/h7H,3-6,20H2,1-2H3,(H,21,22,23).
What are the key properties of 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(1-methyltetrazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine?
6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(1-methyltetrazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine has a molecular weight of 423.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(1-methyltetrazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine is sourced from PubChem (CID 123960270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).