N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(3-phenylmorpholin-4-yl)pyrimidin-2-amine

C22H22ClFN4O — CID 69101814

IUPACN-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(3-phenylmorpholin-4-yl)pyrimidin-2-amine
SMILESCc1ccc(Cl)c(CNc2nccc(N3CCOCC3c3ccccc3)n2)c1F
InChIInChI=1S/C22H22ClFN4O/c1-15-7-8-18(23)17(21(15)24)13-26-22-25-10-9-20(27-22)28-11-12-29-14-19(28)16-5-3-2-4-6-16/h2-10,19H,11-14H2,1H3,(H,25,26,27)
InChIKeyPKDQFJNAAXWHSX-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.77
Rot. Bonds5

About N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(3-phenylmorpholin-4-yl)pyrimidin-2-amine

N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(3-phenylmorpholin-4-yl)pyrimidin-2-amine (PubChem CID 69101814) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(3-phenylmorpholin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(3-phenylmorpholin-4-yl)pyrimidin-2-amine
PubChem CID69101814
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC NameN-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(3-phenylmorpholin-4-yl)pyrimidin-2-amine
SMILESCc1ccc(Cl)c(CNc2nccc(N3CCOCC3c3ccccc3)n2)c1F
InChIInChI=1S/C22H22ClFN4O/c1-15-7-8-18(23)17(21(15)24)13-26-22-25-10-9-20(27-22)28-11-12-29-14-19(28)16-5-3-2-4-6-16/h2-10,19H,11-14H2,1H3,(H,25,26,27)
InChIKeyPKDQFJNAAXWHSX-UHFFFAOYSA-N
XLogP4.77
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(3-phenylmorpholin-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(3-phenylmorpholin-4-yl)pyrimidin-2-amine (CID 69101814) is N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(3-phenylmorpholin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(3-phenylmorpholin-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(3-phenylmorpholin-4-yl)pyrimidin-2-amine is Cc1ccc(Cl)c(CNc2nccc(N3CCOCC3c3ccccc3)n2)c1F.
What is the InChIKey of N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(3-phenylmorpholin-4-yl)pyrimidin-2-amine?
The InChIKey is PKDQFJNAAXWHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-15-7-8-18(23)17(21(15)24)13-26-22-25-10-9-20(27-22)28-11-12-29-14-19(28)16-5-3-2-4-6-16/h2-10,19H,11-14H2,1H3,(H,25,26,27).
What are the key properties of N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(3-phenylmorpholin-4-yl)pyrimidin-2-amine?
N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(3-phenylmorpholin-4-yl)pyrimidin-2-amine has a molecular weight of 412.90 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(3-phenylmorpholin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 69101814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).