chloromethyl-[3-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)phenyl]carbamic acid

C19H17Cl2N5O3 — CID 86710197

IUPACchloromethyl-[3-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)phenyl]carbamic acid
SMILESO=C(O)N(CCl)c1cccc(-c2cnc3c(N4CCOCC4)nc(Cl)nc3c2)c1
InChIInChI=1S/C19H17Cl2N5O3/c20-11-26(19(27)28)14-3-1-2-12(8-14)13-9-15-16(22-10-13)17(24-18(21)23-15)25-4-6-29-7-5-25/h1-3,8-10H,4-7,11H2,(H,27,28)
InChIKeySBUDDBBMBPXPGH-UHFFFAOYSA-N
MW434.28 g/mol
LogP3.86
Rot. Bonds4

About chloromethyl-[3-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)phenyl]carbamic acid

chloromethyl-[3-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)phenyl]carbamic acid (PubChem CID 86710197) has the molecular formula C19H17Cl2N5O3 and a molecular weight of 434.28 g/mol. Its IUPAC name is chloromethyl-[3-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)phenyl]carbamic acid.

Molecular Properties

Compound Namechloromethyl-[3-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)phenyl]carbamic acid
PubChem CID86710197
Molecular FormulaC19H17Cl2N5O3
Molecular Weight434.28 g/mol
Exact Mass433.07
IUPAC Namechloromethyl-[3-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)phenyl]carbamic acid
SMILESO=C(O)N(CCl)c1cccc(-c2cnc3c(N4CCOCC4)nc(Cl)nc3c2)c1
InChIInChI=1S/C19H17Cl2N5O3/c20-11-26(19(27)28)14-3-1-2-12(8-14)13-9-15-16(22-10-13)17(24-18(21)23-15)25-4-6-29-7-5-25/h1-3,8-10H,4-7,11H2,(H,27,28)
InChIKeySBUDDBBMBPXPGH-UHFFFAOYSA-N
XLogP3.86
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)morpholine
CID 168922552
4-[7-(bromomethyl)-2-chloropyrido[3,2-d]pyrimidin-4-yl]morpholine
CID 90038229
(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)methanamine
CID 144572815
1-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl]phenyl]-3,3-dimethylbutan-2-one
CID 161430959
N-[3-(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]acetamide
CID 86630074
N-benzyl-2-chloro-N-methyl-4-morpholin-4-ylpyrimido[5,4-d]pyrimidin-6-amine
CID 88763602
4-(2-chloro-7-pyrimidin-5-ylquinazolin-4-yl)morpholine
CID 86665759
2-(4-morpholin-4-yl-2-phenylpyrido[3,2-d]pyrimidin-7-yl)acetaldehyde
CID 118243094
N-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl]phenyl]-2-fluoropropanamide
CID 73053951
5-[7-[3-(cyclopropylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 161224030
4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl]-N-methylbenzamide
CID 73057746
4-[2-chloro-6-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 66553795

Frequently Asked Questions

What is the IUPAC name of chloromethyl-[3-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)phenyl]carbamic acid?
The IUPAC name of chloromethyl-[3-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)phenyl]carbamic acid (CID 86710197) is chloromethyl-[3-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)phenyl]carbamic acid.
What is the SMILES notation for chloromethyl-[3-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)phenyl]carbamic acid?
The canonical SMILES for chloromethyl-[3-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)phenyl]carbamic acid is O=C(O)N(CCl)c1cccc(-c2cnc3c(N4CCOCC4)nc(Cl)nc3c2)c1.
What is the InChIKey of chloromethyl-[3-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)phenyl]carbamic acid?
The InChIKey is SBUDDBBMBPXPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O3/c20-11-26(19(27)28)14-3-1-2-12(8-14)13-9-15-16(22-10-13)17(24-18(21)23-15)25-4-6-29-7-5-25/h1-3,8-10H,4-7,11H2,(H,27,28).
What are the key properties of chloromethyl-[3-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)phenyl]carbamic acid?
chloromethyl-[3-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)phenyl]carbamic acid has a molecular weight of 434.28 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl-[3-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)phenyl]carbamic acid is sourced from PubChem (CID 86710197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).