2-chloro-N'-[3-[4-(2-methylanilino)pyrimidin-2-yl]phenyl]ethanimidamide

C19H18ClN5 — CID 169369823

IUPAC2-chloro-N'-[3-[4-(2-methylanilino)pyrimidin-2-yl]phenyl]ethanimidamide
SMILESCc1ccccc1Nc1ccnc(-c2cccc(/N=C(/N)CCl)c2)n1
InChIInChI=1S/C19H18ClN5/c1-13-5-2-3-8-16(13)24-18-9-10-22-19(25-18)14-6-4-7-15(11-14)23-17(21)12-20/h2-11H,12H2,1H3,(H2,21,23)(H,22,24,25)
InChIKeyRTGKRYGIFPYVHX-UHFFFAOYSA-N
MW351.84 g/mol
LogP4.42
Rot. Bonds5

About 2-chloro-N'-[3-[4-(2-methylanilino)pyrimidin-2-yl]phenyl]ethanimidamide

2-chloro-N'-[3-[4-(2-methylanilino)pyrimidin-2-yl]phenyl]ethanimidamide (PubChem CID 169369823) has the molecular formula C19H18ClN5 and a molecular weight of 351.84 g/mol. Its IUPAC name is 2-chloro-N'-[3-[4-(2-methylanilino)pyrimidin-2-yl]phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[3-[4-(2-methylanilino)pyrimidin-2-yl]phenyl]ethanimidamide
PubChem CID169369823
Molecular FormulaC19H18ClN5
Molecular Weight351.84 g/mol
Exact Mass351.13
IUPAC Name2-chloro-N'-[3-[4-(2-methylanilino)pyrimidin-2-yl]phenyl]ethanimidamide
SMILESCc1ccccc1Nc1ccnc(-c2cccc(/N=C(/N)CCl)c2)n1
InChIInChI=1S/C19H18ClN5/c1-13-5-2-3-8-16(13)24-18-9-10-22-19(25-18)14-6-4-7-15(11-14)23-17(21)12-20/h2-11H,12H2,1H3,(H2,21,23)(H,22,24,25)
InChIKeyRTGKRYGIFPYVHX-UHFFFAOYSA-N
XLogP4.42
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[3-[4-(2-methylanilino)pyrimidin-2-yl]phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[3-[4-(2-methylanilino)pyrimidin-2-yl]phenyl]ethanimidamide (CID 169369823) is 2-chloro-N'-[3-[4-(2-methylanilino)pyrimidin-2-yl]phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[3-[4-(2-methylanilino)pyrimidin-2-yl]phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[3-[4-(2-methylanilino)pyrimidin-2-yl]phenyl]ethanimidamide is Cc1ccccc1Nc1ccnc(-c2cccc(/N=C(/N)CCl)c2)n1.
What is the InChIKey of 2-chloro-N'-[3-[4-(2-methylanilino)pyrimidin-2-yl]phenyl]ethanimidamide?
The InChIKey is RTGKRYGIFPYVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5/c1-13-5-2-3-8-16(13)24-18-9-10-22-19(25-18)14-6-4-7-15(11-14)23-17(21)12-20/h2-11H,12H2,1H3,(H2,21,23)(H,22,24,25).
What are the key properties of 2-chloro-N'-[3-[4-(2-methylanilino)pyrimidin-2-yl]phenyl]ethanimidamide?
2-chloro-N'-[3-[4-(2-methylanilino)pyrimidin-2-yl]phenyl]ethanimidamide has a molecular weight of 351.84 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[3-[4-(2-methylanilino)pyrimidin-2-yl]phenyl]ethanimidamide is sourced from PubChem (CID 169369823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).