N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C18H12Cl2N4O — CID 56851430

IUPACN-[3-chloro-4-(3-chlorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESClc1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIInChI=1S/C18H12Cl2N4O/c19-11-2-1-3-13(8-11)25-16-5-4-12(9-14(16)20)24-18-17-15(6-7-21-17)22-10-23-18/h1-10,21H,(H,22,23,24)
InChIKeyOXAZPVDJCIJPFP-UHFFFAOYSA-N
MW371.23 g/mol
LogP5.80
Rot. Bonds4

About N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 56851430) has the molecular formula C18H12Cl2N4O and a molecular weight of 371.23 g/mol. Its IUPAC name is N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(3-chlorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID56851430
Molecular FormulaC18H12Cl2N4O
Molecular Weight371.23 g/mol
Exact Mass370.04
IUPAC NameN-[3-chloro-4-(3-chlorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESClc1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIInChI=1S/C18H12Cl2N4O/c19-11-2-1-3-13(8-11)25-16-5-4-12(9-14(16)20)24-18-17-15(6-7-21-17)22-10-23-18/h1-10,21H,(H,22,23,24)
InChIKeyOXAZPVDJCIJPFP-UHFFFAOYSA-N
XLogP5.80
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.23
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 141211598
N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
CID 68612339
N-(3-chloro-4-pyridin-3-yloxyphenyl)-5-fluoroquinazolin-4-amine
CID 69028468
4-chloro-5H-pyrrolo[3,2-d]pyrimidine;3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propanenitrile
CID 161482016
N-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 166464576
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-fluoroquinazolin-4-amine
CID 91758367
N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride
CID 12843607
N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride
CID 56849561
N-[3-(3-chlorophenoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine
CID 122628510
N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide
CID 59453260
[3-chloro-4-(3-chlorophenoxy)phenyl]thiourea
CID 169357493
N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;prop-1-ene
CID 143477774

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 56851430) is N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is Clc1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is OXAZPVDJCIJPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O/c19-11-2-1-3-13(8-11)25-16-5-4-12(9-14(16)20)24-18-17-15(6-7-21-17)22-10-23-18/h1-10,21H,(H,22,23,24).
What are the key properties of N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 371.23 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56851430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).