4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine

C21H22N4O2 — CID 112886819

IUPAC4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESc1ccc(Oc2ccccc2Nc2nccc(NCC3CCCO3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-2-7-16(8-3-1)27-19-11-5-4-10-18(19)24-21-22-13-12-20(25-21)23-15-17-9-6-14-26-17/h1-5,7-8,10-13,17H,6,9,14-15H2,(H2,22,23,24,25)
InChIKeyUAFAKCGNMUQOHD-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.60
Rot. Bonds7

About 4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine

4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 112886819) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine
PubChem CID112886819
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESc1ccc(Oc2ccccc2Nc2nccc(NCC3CCCO3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-2-7-16(8-3-1)27-19-11-5-4-10-18(19)24-21-22-13-12-20(25-21)23-15-17-9-6-14-26-17/h1-5,7-8,10-13,17H,6,9,14-15H2,(H2,22,23,24,25)
InChIKeyUAFAKCGNMUQOHD-UHFFFAOYSA-N
XLogP4.60
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(2-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886776
2-N-(2,4-dimethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886782
2-(oxolan-2-ylmethylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide
CID 109300853
2-N-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886777
4-N-(oxolan-2-ylmethyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112886786
2-N-(2-methoxyphenyl)-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912513
2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886769
2-N-cyclohexyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112884929
2-N-(2-methylphenyl)-4-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112901866
4-N-[(4-fluorophenyl)methyl]-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112891495
2-N-(2-methoxyethyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112885846
4-N-(2,3-dichlorophenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886962

Frequently Asked Questions

What is the IUPAC name of 4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine (CID 112886819) is 4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine is c1ccc(Oc2ccccc2Nc2nccc(NCC3CCCO3)n2)cc1.
What is the InChIKey of 4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is UAFAKCGNMUQOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-7-16(8-3-1)27-19-11-5-4-10-18(19)24-21-22-13-12-20(25-21)23-15-17-9-6-14-26-17/h1-5,7-8,10-13,17H,6,9,14-15H2,(H2,22,23,24,25).
What are the key properties of 4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine?
4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 362.43 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112886819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).