4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine

C20H22N4O — CID 112863830

IUPAC4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
SMILESCC(C)(C)Nc1cc(Nc2ccc(Oc3ccccc3)cc2)ncn1
InChIInChI=1S/C20H22N4O/c1-20(2,3)24-19-13-18(21-14-22-19)23-15-9-11-17(12-10-15)25-16-7-5-4-6-8-16/h4-14H,1-3H3,(H2,21,22,23,24)
InChIKeyBWVXMONDIQPWKE-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.22
Rot. Bonds5

About 4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine

4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 112863830) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
PubChem CID112863830
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
SMILESCC(C)(C)Nc1cc(Nc2ccc(Oc3ccccc3)cc2)ncn1
InChIInChI=1S/C20H22N4O/c1-20(2,3)24-19-13-18(21-14-22-19)23-15-9-11-17(12-10-15)25-16-7-5-4-6-8-16/h4-14H,1-3H3,(H2,21,22,23,24)
InChIKeyBWVXMONDIQPWKE-UHFFFAOYSA-N
XLogP5.22
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-tert-butyl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine
CID 112863831
N-(4-phenoxyphenyl)-6-phenylpyrimidin-4-amine
CID 117089637
4-N-tert-butyl-6-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 112863770
N-(4-phenoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 171989336
N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide
CID 66769733
6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 117089498
1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117093882
4-N-tert-butyl-6-N-(2-chlorophenyl)pyrimidine-4,6-diamine
CID 112863787
4-N-tert-butyl-6-N-(2-tert-butylphenyl)pyrimidine-4,6-diamine
CID 112863783
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122316291
4-(dimethylamino)-N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]pent-2-enamide
CID 123310278
4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112863845

Frequently Asked Questions

What is the IUPAC name of 4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine (CID 112863830) is 4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine is CC(C)(C)Nc1cc(Nc2ccc(Oc3ccccc3)cc2)ncn1.
What is the InChIKey of 4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is BWVXMONDIQPWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-20(2,3)24-19-13-18(21-14-22-19)23-15-9-11-17(12-10-15)25-16-7-5-4-6-8-16/h4-14H,1-3H3,(H2,21,22,23,24).
What are the key properties of 4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 334.42 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112863830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).