2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

C16H19ClN4O2 — CID 112886769

IUPAC2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(NCC3CCCO3)n2)cc1Cl
InChIInChI=1S/C16H19ClN4O2/c1-22-14-5-4-11(9-13(14)17)20-16-18-7-6-15(21-16)19-10-12-3-2-8-23-12/h4-7,9,12H,2-3,8,10H2,1H3,(H2,18,19,20,21)
InChIKeyOWUDETZOSQXSEC-UHFFFAOYSA-N
MW334.81 g/mol
LogP3.47
Rot. Bonds6

About 2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112886769) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112886769
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(NCC3CCCO3)n2)cc1Cl
InChIInChI=1S/C16H19ClN4O2/c1-22-14-5-4-11(9-13(14)17)20-16-18-7-6-15(21-16)19-10-12-3-2-8-23-12/h4-7,9,12H,2-3,8,10H2,1H3,(H2,18,19,20,21)
InChIKeyOWUDETZOSQXSEC-UHFFFAOYSA-N
XLogP3.47
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(2,4-dimethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886782
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886964
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-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882580
2-N-(2-methoxyethyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112885846
2-N-(2-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886776
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112894006
2-N-(4-tert-butylphenyl)-4-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112903407
4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112886819
3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline
CID 82835543
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112892719

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (CID 112886769) is 2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is COc1ccc(Nc2nccc(NCC3CCCO3)n2)cc1Cl.
What is the InChIKey of 2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is OWUDETZOSQXSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-22-14-5-4-11(9-13(14)17)20-16-18-7-6-15(21-16)19-10-12-3-2-8-23-12/h4-7,9,12H,2-3,8,10H2,1H3,(H2,18,19,20,21).
What are the key properties of 2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 334.81 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112886769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).