4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine

C16H21ClN4O2 — CID 112899784

IUPAC4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(NC(C)(C)C)n2)c(OC)cc1Cl
InChIInChI=1S/C16H21ClN4O2/c1-16(2,3)21-14-6-7-18-15(20-14)19-11-9-12(22-4)10(17)8-13(11)23-5/h6-9H,1-5H3,(H2,18,19,20,21)
InChIKeyIIILABKQAXLPBX-UHFFFAOYSA-N
MW336.82 g/mol
LogP4.10
Rot. Bonds5

About 4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine

4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 112899784) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID112899784
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(NC(C)(C)C)n2)c(OC)cc1Cl
InChIInChI=1S/C16H21ClN4O2/c1-16(2,3)21-14-6-7-18-15(20-14)19-11-9-12(22-4)10(17)8-13(11)23-5/h6-9H,1-5H3,(H2,18,19,20,21)
InChIKeyIIILABKQAXLPBX-UHFFFAOYSA-N
XLogP4.10
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-butan-2-yl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112883652
2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112903101
4-N-tert-butyl-2-N-(2,4-dichlorophenyl)pyrimidine-2,4-diamine
CID 112899779
N-(5-chloro-2,4-dimethoxyphenyl)-2-hydrazinylpyrimidin-4-amine
CID 80926961
4-N-(4-chloro-2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112889388
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883322
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112905095
2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901255
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 112903799
4-N-tert-butyl-2-N-(3,4-dichlorophenyl)pyrimidine-2,4-diamine
CID 112899778
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine
CID 112903458
2-N-(4-tert-butylphenyl)-4-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112903407

Frequently Asked Questions

What is the IUPAC name of 4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine (CID 112899784) is 4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2nccc(NC(C)(C)C)n2)c(OC)cc1Cl.
What is the InChIKey of 4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is IIILABKQAXLPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-16(2,3)21-14-6-7-18-15(20-14)19-11-9-12(22-4)10(17)8-13(11)23-5/h6-9H,1-5H3,(H2,18,19,20,21).
What are the key properties of 4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine?
4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 336.82 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112899784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).