N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine

C20H24ClN3O2 — CID 133298913

IUPACN-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine
SMILESCOc1ccc(Cl)cc1C1(CNc2ccnc(C3CC3)n2)CCOCC1
InChIInChI=1S/C20H24ClN3O2/c1-25-17-5-4-15(21)12-16(17)20(7-10-26-11-8-20)13-23-18-6-9-22-19(24-18)14-2-3-14/h4-6,9,12,14H,2-3,7-8,10-11,13H2,1H3,(H,22,23,24)
InChIKeyAELQWGQPGRDCGF-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.18
Rot. Bonds6

About N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine

N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine (PubChem CID 133298913) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine
PubChem CID133298913
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC NameN-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine
SMILESCOc1ccc(Cl)cc1C1(CNc2ccnc(C3CC3)n2)CCOCC1
InChIInChI=1S/C20H24ClN3O2/c1-25-17-5-4-15(21)12-16(17)20(7-10-26-11-8-20)13-23-18-6-9-22-19(24-18)14-2-3-14/h4-6,9,12,14H,2-3,7-8,10-11,13H2,1H3,(H,22,23,24)
InChIKeyAELQWGQPGRDCGF-UHFFFAOYSA-N
XLogP4.18
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine?
The IUPAC name of N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine (CID 133298913) is N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine.
What is the SMILES notation for N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine?
The canonical SMILES for N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine is COc1ccc(Cl)cc1C1(CNc2ccnc(C3CC3)n2)CCOCC1.
What is the InChIKey of N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine?
The InChIKey is AELQWGQPGRDCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-25-17-5-4-15(21)12-16(17)20(7-10-26-11-8-20)13-23-18-6-9-22-19(24-18)14-2-3-14/h4-6,9,12,14H,2-3,7-8,10-11,13H2,1H3,(H,22,23,24).
What are the key properties of N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine?
N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine has a molecular weight of 373.88 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine is sourced from PubChem (CID 133298913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).