2-[[4-(1,5-dihydropyrrolo[2,3-b]azepin-3-yl)pyrimidin-2-yl]amino]phenol

C18H15N5O — CID 143225793

IUPAC2-[[4-(1,5-dihydropyrrolo[2,3-b]azepin-3-yl)pyrimidin-2-yl]amino]phenol
SMILESOc1ccccc1Nc1nccc(-c2c[nH]c3c2=CCC=CN=3)n1
InChIInChI=1S/C18H15N5O/c24-16-7-2-1-6-15(16)23-18-20-10-8-14(22-18)13-11-21-17-12(13)5-3-4-9-19-17/h1-2,4-11,24H,3H2,(H,19,21)(H,20,22,23)
InChIKeyGXKXNIGXJXUXBU-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.24
Rot. Bonds3

About 2-[[4-(1,5-dihydropyrrolo[2,3-b]azepin-3-yl)pyrimidin-2-yl]amino]phenol

2-[[4-(1,5-dihydropyrrolo[2,3-b]azepin-3-yl)pyrimidin-2-yl]amino]phenol (PubChem CID 143225793) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[[4-(1,5-dihydropyrrolo[2,3-b]azepin-3-yl)pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name2-[[4-(1,5-dihydropyrrolo[2,3-b]azepin-3-yl)pyrimidin-2-yl]amino]phenol
PubChem CID143225793
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name2-[[4-(1,5-dihydropyrrolo[2,3-b]azepin-3-yl)pyrimidin-2-yl]amino]phenol
SMILESOc1ccccc1Nc1nccc(-c2c[nH]c3c2=CCC=CN=3)n1
InChIInChI=1S/C18H15N5O/c24-16-7-2-1-6-15(16)23-18-20-10-8-14(22-18)13-11-21-17-12(13)5-3-4-9-19-17/h1-2,4-11,24H,3H2,(H,19,21)(H,20,22,23)
InChIKeyGXKXNIGXJXUXBU-UHFFFAOYSA-N
XLogP2.24
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2,5-dimethylphenyl)pyrimidin-2-yl]amino]phenol
CID 91294272
4-(5-methoxy-1H-indol-3-yl)-N-phenylpyrimidin-2-amine
CID 70148912
N-pyridin-2-yl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)pyrimidin-2-amine
CID 24992716
N-(2-methoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(3-methoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 157498117
2-N-(4-phenylpyrimidin-2-yl)benzene-1,2-diamine
CID 69180348
N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide
CID 126735520
N-(4-naphthalen-1-ylpyrimidin-2-yl)isoquinolin-5-amine
CID 69205352
2-(1,2,4-thiadiazol-3-ylamino)phenol
CID 70302069
4-naphthalen-2-yl-N-phenylpyrimidin-2-amine
CID 66493679
2-bromo-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide
CID 126720790
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(2-iodophenyl)pyrimidin-2-amine
CID 10001471
(E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide
CID 171103705

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,5-dihydropyrrolo[2,3-b]azepin-3-yl)pyrimidin-2-yl]amino]phenol?
The IUPAC name of 2-[[4-(1,5-dihydropyrrolo[2,3-b]azepin-3-yl)pyrimidin-2-yl]amino]phenol (CID 143225793) is 2-[[4-(1,5-dihydropyrrolo[2,3-b]azepin-3-yl)pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 2-[[4-(1,5-dihydropyrrolo[2,3-b]azepin-3-yl)pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 2-[[4-(1,5-dihydropyrrolo[2,3-b]azepin-3-yl)pyrimidin-2-yl]amino]phenol is Oc1ccccc1Nc1nccc(-c2c[nH]c3c2=CCC=CN=3)n1.
What is the InChIKey of 2-[[4-(1,5-dihydropyrrolo[2,3-b]azepin-3-yl)pyrimidin-2-yl]amino]phenol?
The InChIKey is GXKXNIGXJXUXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c24-16-7-2-1-6-15(16)23-18-20-10-8-14(22-18)13-11-21-17-12(13)5-3-4-9-19-17/h1-2,4-11,24H,3H2,(H,19,21)(H,20,22,23).
What are the key properties of 2-[[4-(1,5-dihydropyrrolo[2,3-b]azepin-3-yl)pyrimidin-2-yl]amino]phenol?
2-[[4-(1,5-dihydropyrrolo[2,3-b]azepin-3-yl)pyrimidin-2-yl]amino]phenol has a molecular weight of 317.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,5-dihydropyrrolo[2,3-b]azepin-3-yl)pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 143225793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).