4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine

C18H20ClF5N5O+ — CID 163911114

IUPAC4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine
SMILESCC(Oc1nc(NCc2ccccc2Cl)c(N)c(N2CCC(F)(F)C2)[nH+]1)C(F)(F)F
InChIInChI=1S/C18H19ClF5N5O/c1-10(18(22,23)24)30-16-27-14(26-8-11-4-2-3-5-12(11)19)13(25)15(28-16)29-7-6-17(20,21)9-29/h2-5,10H,6-9,25H2,1H3,(H,26,27,28)/p+1
InChIKeyQSDPYCAMQMWHOV-UHFFFAOYSA-O
MW452.84 g/mol
LogP3.92
Rot. Bonds6

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

4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine (PubChem CID 163911114) has the molecular formula C18H20ClF5N5O+ and a molecular weight of 452.84 g/mol. Its IUPAC name is 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine.

Molecular Properties

Compound Name4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine
PubChem CID163911114
Molecular FormulaC18H20ClF5N5O+
Molecular Weight452.84 g/mol
Exact Mass452.13
IUPAC Name4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine
SMILESCC(Oc1nc(NCc2ccccc2Cl)c(N)c(N2CCC(F)(F)C2)[nH+]1)C(F)(F)F
InChIInChI=1S/C18H19ClF5N5O/c1-10(18(22,23)24)30-16-27-14(26-8-11-4-2-3-5-12(11)19)13(25)15(28-16)29-7-6-17(20,21)9-29/h2-5,10H,6-9,25H2,1H3,(H,26,27,28)/p+1
InChIKeyQSDPYCAMQMWHOV-UHFFFAOYSA-O
XLogP3.92
TPSA77.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.84
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine?
The IUPAC name of 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine (CID 163911114) is 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine.
What is the SMILES notation for 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine?
The canonical SMILES for 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine is CC(Oc1nc(NCc2ccccc2Cl)c(N)c(N2CCC(F)(F)C2)[nH+]1)C(F)(F)F.
What is the InChIKey of 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine?
The InChIKey is QSDPYCAMQMWHOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19ClF5N5O/c1-10(18(22,23)24)30-16-27-14(26-8-11-4-2-3-5-12(11)19)13(25)15(28-16)29-7-6-17(20,21)9-29/h2-5,10H,6-9,25H2,1H3,(H,26,27,28)/p+1.
What are the key properties of 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine?
4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine has a molecular weight of 452.84 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine is sourced from PubChem (CID 163911114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).