5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

C21H27ClN4O3 — CID 162732560

IUPAC5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESClc1cnc(Nc2ccc(OCC3CCOCC3)cc2)nc1NCC1CCCO1
InChIInChI=1S/C21H27ClN4O3/c22-19-13-24-21(26-20(19)23-12-18-2-1-9-28-18)25-16-3-5-17(6-4-16)29-14-15-7-10-27-11-8-15/h3-6,13,15,18H,1-2,7-12,14H2,(H2,23,24,25,26)
InChIKeyXYORPHBRQDJZLY-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.27
Rot. Bonds8

About 5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 162732560) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID162732560
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESClc1cnc(Nc2ccc(OCC3CCOCC3)cc2)nc1NCC1CCCO1
InChIInChI=1S/C21H27ClN4O3/c22-19-13-24-21(26-20(19)23-12-18-2-1-9-28-18)25-16-3-5-17(6-4-16)29-14-15-7-10-27-11-8-15/h3-6,13,15,18H,1-2,7-12,14H2,(H2,23,24,25,26)
InChIKeyXYORPHBRQDJZLY-UHFFFAOYSA-N
XLogP4.27
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 135260517
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 59354508
[5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol
CID 162732612
4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 69182272
2-N-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886777
5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 162732542
N-(cyclopropylmethyl)-4-(oxolan-2-ylmethoxy)aniline
CID 54799656
5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
CID 162732569
4-N-(4-ethoxyphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886926
6-N-(oxolan-2-ylmethyl)-4-N-(4-phenylmethoxyphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18967327
2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886769
2-N-(3-chloro-4-methylphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
CID 56729090

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (CID 162732560) is 5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is Clc1cnc(Nc2ccc(OCC3CCOCC3)cc2)nc1NCC1CCCO1.
What is the InChIKey of 5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is XYORPHBRQDJZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c22-19-13-24-21(26-20(19)23-12-18-2-1-9-28-18)25-16-3-5-17(6-4-16)29-14-15-7-10-27-11-8-15/h3-6,13,15,18H,1-2,7-12,14H2,(H2,23,24,25,26).
What are the key properties of 5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 418.93 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 162732560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).