[5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid

C18H15ClFN5O2 — CID 87189179

IUPAC[5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid
SMILESO=C(O)Nc1cncc(CCc2cccc(Nc3nc(Cl)ncc3F)c2)c1
InChIInChI=1S/C18H15ClFN5O2/c19-17-22-10-15(20)16(25-17)23-13-3-1-2-11(6-13)4-5-12-7-14(9-21-8-12)24-18(26)27/h1-3,6-10,24H,4-5H2,(H,26,27)(H,22,23,25)
InChIKeyLDDYWXHOKSJCBH-UHFFFAOYSA-N
MW387.80 g/mol
LogP4.28
Rot. Bonds6

About [5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid

[5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid (PubChem CID 87189179) has the molecular formula C18H15ClFN5O2 and a molecular weight of 387.80 g/mol. Its IUPAC name is [5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid
PubChem CID87189179
Molecular FormulaC18H15ClFN5O2
Molecular Weight387.80 g/mol
Exact Mass387.09
IUPAC Name[5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid
SMILESO=C(O)Nc1cncc(CCc2cccc(Nc3nc(Cl)ncc3F)c2)c1
InChIInChI=1S/C18H15ClFN5O2/c19-17-22-10-15(20)16(25-17)23-13-3-1-2-11(6-13)4-5-12-7-14(9-21-8-12)24-18(26)27/h1-3,6-10,24H,4-5H2,(H,26,27)(H,22,23,25)
InChIKeyLDDYWXHOKSJCBH-UHFFFAOYSA-N
XLogP4.28
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid?
The IUPAC name of [5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid (CID 87189179) is [5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid.
What is the SMILES notation for [5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid?
The canonical SMILES for [5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid is O=C(O)Nc1cncc(CCc2cccc(Nc3nc(Cl)ncc3F)c2)c1.
What is the InChIKey of [5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid?
The InChIKey is LDDYWXHOKSJCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5O2/c19-17-22-10-15(20)16(25-17)23-13-3-1-2-11(6-13)4-5-12-7-14(9-21-8-12)24-18(26)27/h1-3,6-10,24H,4-5H2,(H,26,27)(H,22,23,25).
What are the key properties of [5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid?
[5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid has a molecular weight of 387.80 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid is sourced from PubChem (CID 87189179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).