(3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine

C11H13ClN4O — CID 169304968

IUPAC(3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine
SMILES[C-]#[N+]Cc1cc(N2CCOC[C@H]2C)nc(Cl)n1
InChIInChI=1S/C11H13ClN4O/c1-8-7-17-4-3-16(8)10-5-9(6-13-2)14-11(12)15-10/h5,8H,3-4,6-7H2,1H3/t8-/m1/s1
InChIKeyONSGLSWYFNXKHN-MRVPVSSYSA-N
MW252.70 g/mol
LogP1.77
Rot. Bonds2

About (3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 169304968) has the molecular formula C11H13ClN4O and a molecular weight of 252.70 g/mol. Its IUPAC name is (3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine
PubChem CID169304968
Molecular FormulaC11H13ClN4O
Molecular Weight252.70 g/mol
Exact Mass252.08
IUPAC Name(3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine
SMILES[C-]#[N+]Cc1cc(N2CCOC[C@H]2C)nc(Cl)n1
InChIInChI=1S/C11H13ClN4O/c1-8-7-17-4-3-16(8)10-5-9(6-13-2)14-11(12)15-10/h5,8H,3-4,6-7H2,1H3/t8-/m1/s1
InChIKeyONSGLSWYFNXKHN-MRVPVSSYSA-N
XLogP1.77
TPSA42.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-[6-chloro-4-(isocyanomethyl)-2-pyridinyl]-3-methylmorpholine
CID 169304957
4-[2-chloro-6-[[(S)-methylsulfinyl]methyl]pyrimidin-4-yl]-3-methylmorpholine
CID 88545272
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626
[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium
CID 143742143
(3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine
CID 88855465
(3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 89053604
N-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanimine
CID 146533977
(3S)-4-[2-chloro-6-(pyridin-2-ylsulfanylmethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 59380226
1-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylmethanimine
CID 139406092
4-(6-chloropyrazin-2-yl)-3-methylmorpholine
CID 61360365
2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 166756249
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine (CID 169304968) is (3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine is [C-]#[N+]Cc1cc(N2CCOC[C@H]2C)nc(Cl)n1.
What is the InChIKey of (3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is ONSGLSWYFNXKHN-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-8-7-17-4-3-16(8)10-5-9(6-13-2)14-11(12)15-10/h5,8H,3-4,6-7H2,1H3/t8-/m1/s1.
What are the key properties of (3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 252.70 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 169304968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).