2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine

C21H21N5O3 — CID 176696562

IUPAC2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2cnc3c(c2)OCCO3)nc(Nc2ccc(OC3CCC3)cc2)n1
InChIInChI=1S/C21H21N5O3/c1-2-16(3-1)29-17-6-4-14(5-7-17)25-21-22-9-8-19(26-21)24-15-12-18-20(23-13-15)28-11-10-27-18/h4-9,12-13,16H,1-3,10-11H2,(H2,22,24,25,26)
InChIKeyASIRTKJFHOSCNZ-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.06
Rot. Bonds6

About 2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine

2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine (PubChem CID 176696562) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine
PubChem CID176696562
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2cnc3c(c2)OCCO3)nc(Nc2ccc(OC3CCC3)cc2)n1
InChIInChI=1S/C21H21N5O3/c1-2-16(3-1)29-17-6-4-14(5-7-17)25-21-22-9-8-19(26-21)24-15-12-18-20(23-13-15)28-11-10-27-18/h4-9,12-13,16H,1-3,10-11H2,(H2,22,24,25,26)
InChIKeyASIRTKJFHOSCNZ-UHFFFAOYSA-N
XLogP4.06
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904653
2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112904481
4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
CID 176761167
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906145
4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine
CID 176761222
4-N-(5,6-difluoroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
CID 176761245
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905312
2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine
CID 176761278
2-N-[4-(oxolan-3-yloxy)phenyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine
CID 154848225
4-N-cycloheptyl-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112899904
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443
4-N-cycloheptyl-2-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112899906

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine (CID 176696562) is 2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine is c1cc(Nc2cnc3c(c2)OCCO3)nc(Nc2ccc(OC3CCC3)cc2)n1.
What is the InChIKey of 2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine?
The InChIKey is ASIRTKJFHOSCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-2-16(3-1)29-17-6-4-14(5-7-17)25-21-22-9-8-19(26-21)24-15-12-18-20(23-13-15)28-11-10-27-18/h4-9,12-13,16H,1-3,10-11H2,(H2,22,24,25,26).
What are the key properties of 2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine?
2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 391.43 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 176696562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).