[1-(cyclopropylmethyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrol-2-yl]-(oxazinan-2-yl)methanone

C21H27N5O3 — CID 97361746

IUPAC[1-(cyclopropylmethyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrol-2-yl]-(oxazinan-2-yl)methanone
SMILESO=C(c1cc(-c2cnc(N3CCOCC3)nc2)cn1CC1CC1)N1CCCCO1
InChIInChI=1S/C21H27N5O3/c27-20(26-5-1-2-8-29-26)19-11-17(15-25(19)14-16-3-4-16)18-12-22-21(23-13-18)24-6-9-28-10-7-24/h11-13,15-16H,1-10,14H2
InChIKeyYBYHBDQASGNURC-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.36
Rot. Bonds5

About [1-(cyclopropylmethyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrol-2-yl]-(oxazinan-2-yl)methanone

[1-(cyclopropylmethyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrol-2-yl]-(oxazinan-2-yl)methanone (PubChem CID 97361746) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrol-2-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrol-2-yl]-(oxazinan-2-yl)methanone
PubChem CID97361746
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name[1-(cyclopropylmethyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrol-2-yl]-(oxazinan-2-yl)methanone
SMILESO=C(c1cc(-c2cnc(N3CCOCC3)nc2)cn1CC1CC1)N1CCCCO1
InChIInChI=1S/C21H27N5O3/c27-20(26-5-1-2-8-29-26)19-11-17(15-25(19)14-16-3-4-16)18-12-22-21(23-13-18)24-6-9-28-10-7-24/h11-13,15-16H,1-10,14H2
InChIKeyYBYHBDQASGNURC-UHFFFAOYSA-N
XLogP2.36
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrol-2-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [1-(cyclopropylmethyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrol-2-yl]-(oxazinan-2-yl)methanone (CID 97361746) is [1-(cyclopropylmethyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrol-2-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [1-(cyclopropylmethyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrol-2-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [1-(cyclopropylmethyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrol-2-yl]-(oxazinan-2-yl)methanone is O=C(c1cc(-c2cnc(N3CCOCC3)nc2)cn1CC1CC1)N1CCCCO1.
What is the InChIKey of [1-(cyclopropylmethyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrol-2-yl]-(oxazinan-2-yl)methanone?
The InChIKey is YBYHBDQASGNURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c27-20(26-5-1-2-8-29-26)19-11-17(15-25(19)14-16-3-4-16)18-12-22-21(23-13-18)24-6-9-28-10-7-24/h11-13,15-16H,1-10,14H2.
What are the key properties of [1-(cyclopropylmethyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrol-2-yl]-(oxazinan-2-yl)methanone?
[1-(cyclopropylmethyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrol-2-yl]-(oxazinan-2-yl)methanone has a molecular weight of 397.48 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrol-2-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 97361746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).