(Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid

C16H15ClN4O3 — CID 144518969

IUPAC(Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid
SMILESN/C(=N\C(=O)O)c1cc(-c2ccc(OCC3CC3)c(Cl)c2)ncn1
InChIInChI=1S/C16H15ClN4O3/c17-11-5-10(3-4-14(11)24-7-9-1-2-9)12-6-13(20-8-19-12)15(18)21-16(22)23/h3-6,8-9H,1-2,7H2,(H2,18,21)(H,22,23)
InChIKeyCPQGPAGEINNSPN-UHFFFAOYSA-N
MW346.77 g/mol
LogP2.97
Rot. Bonds5

About (Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid

(Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid (PubChem CID 144518969) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is (Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name(Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid
PubChem CID144518969
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Name(Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid
SMILESN/C(=N\C(=O)O)c1cc(-c2ccc(OCC3CC3)c(Cl)c2)ncn1
InChIInChI=1S/C16H15ClN4O3/c17-11-5-10(3-4-14(11)24-7-9-1-2-9)12-6-13(20-8-19-12)15(18)21-16(22)23/h3-6,8-9H,1-2,7H2,(H2,18,21)(H,22,23)
InChIKeyCPQGPAGEINNSPN-UHFFFAOYSA-N
XLogP2.97
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[amino-[6-[3-chloro-4-(cyclopropylamino)phenyl]pyrimidin-4-yl]methylidene]carbamic acid
CID 123243529
[amino-[6-[3-chloro-4-(3-methyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)phenyl]pyrimidin-4-yl]methylidene]carbamic acid
CID 123972289
4-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine
CID 71240840
6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid
CID 95482943
6-(3-chloro-4-cyclopropyloxyphenyl)pyrimidine-4-carboxylate
CID 140735616
6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid
CID 71282615
3-chloro-4-(cyclopropylmethoxy)aniline
CID 19626993
6-(3,4-dichlorophenyl)-N'-(methylamino)pyrimidine-4-carboximidamide
CID 123460331
2-chloro-N'-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethanimidamide
CID 169368937
3-chloro-4-(cyclobutylmethoxy)-N'-hydroxybenzenecarboximidamide
CID 77067797
3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117465686
4-chloro-6-(3-chloro-4-ethoxyphenyl)pyrimidine
CID 24902174

Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid?
The IUPAC name of (Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid (CID 144518969) is (Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid.
What is the SMILES notation for (Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid?
The canonical SMILES for (Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid is N/C(=N\C(=O)O)c1cc(-c2ccc(OCC3CC3)c(Cl)c2)ncn1.
What is the InChIKey of (Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid?
The InChIKey is CPQGPAGEINNSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3/c17-11-5-10(3-4-14(11)24-7-9-1-2-9)12-6-13(20-8-19-12)15(18)21-16(22)23/h3-6,8-9H,1-2,7H2,(H2,18,21)(H,22,23).
What are the key properties of (Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid?
(Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid has a molecular weight of 346.77 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid is sourced from PubChem (CID 144518969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).